4-(6-ethoxy-6-oxohexoxy)-5-methoxy-2-nitrobenzoic acid;ethyl 6-[5-amino-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]hexanoate;ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate;ethyl 6-(4-formyl-2-methoxyphenoxy)hexanoate;ethyl 6-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]hexanoate;4-hydroxy-3-methoxybenzaldehyde

C100H138N6O37 — CID 161053351

IUPAC4-(6-ethoxy-6-oxohexoxy)-5-methoxy-2-nitrobenzoic acid;ethyl 6-[5-amino-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]hexanoate;ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate;ethyl 6-(4-formyl-2-methoxyphenoxy)hexanoate;ethyl 6-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]hexanoate;4-hydroxy-3-methoxybenzaldehyde
SMILESCCOC(=O)CCCCCOc1cc(N)c(C(=O)N2CCCC[C@H]2CO)cc1OC.CCOC(=O)CCCCCOc1cc([N+](=O)[O-])c(C(=O)N2CCCC[C@H]2CO)cc1OC.CCOC(=O)CCCCCOc1cc([N+](=O)[O-])c(C(=O)O)cc1OC.CCOC(=O)CCCCCOc1cc([N+](=O)[O-])c(C=O)cc1OC.CCOC(=O)CCCCCOc1ccc(C=O)cc1OC.COc1cc(C=O)ccc1O
InChIInChI=1S/C22H32N2O8.C22H34N2O6.C16H21NO8.C16H21NO7.C16H22O5.C8H8O3/c1-3-31-21(26)10-5-4-8-12-32-20-14-18(24(28)29)17(13-19(20)30-2)22(27)23-11-7-6-9-16(23)15-25;1-3-29-21(26)10-5-4-8-12-30-20-14-18(23)17(13-19(20)28-2)22(27)24-11-7-6-9-16(24)15-25;1-3-24-15(18)7-5-4-6-8-25-14-10-12(17(21)22)11(16(19)20)9-13(14)23-2;1-3-23-16(19)7-5-4-6-8-24-15-10-13(17(20)21)12(11-18)9-14(15)22-2;1-3-20-16(18)7-5-4-6-10-21-14-9-8-13(12-17)11-15(14)19-2;1-11-8-4-6(5-9)2-3-7(8)10/h13-14,16,25H,3-12,15H2,1-2H3;13-14,16,25H,3-12,15,23H2,1-2H3;9-10H,3-8H2,1-2H3,(H,19,20);9-11H,3-8H2,1-2H3;8-9,11-12H,3-7,10H2,1-2H3;2-5,10H,1H3/t2*16-;;;;/m00..../s1
InChIKeyUCKUEBRADUAQND-AEXXFHDWSA-N
MW2016.21 g/mol
LogP15.80
Rot. Bonds57

About 4-(6-ethoxy-6-oxohexoxy)-5-methoxy-2-nitrobenzoic acid;ethyl 6-[5-amino-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]hexanoate;ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate;ethyl 6-(4-formyl-2-methoxyphenoxy)hexanoate;ethyl 6-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]hexanoate;4-hydroxy-3-methoxybenzaldehyde

4-(6-ethoxy-6-oxohexoxy)-5-methoxy-2-nitrobenzoic acid;ethyl 6-[5-amino-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]hexanoate;ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate;ethyl 6-(4-formyl-2-methoxyphenoxy)hexanoate;ethyl 6-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]hexanoate;4-hydroxy-3-methoxybenzaldehyde (PubChem CID 161053351) has the molecular formula C100H138N6O37 and a molecular weight of 2016.21 g/mol. Its IUPAC name is 4-(6-ethoxy-6-oxohexoxy)-5-methoxy-2-nitrobenzoic acid;ethyl 6-[5-amino-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]hexanoate;ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate;ethyl 6-(4-formyl-2-methoxyphenoxy)hexanoate;ethyl 6-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]hexanoate;4-hydroxy-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-(6-ethoxy-6-oxohexoxy)-5-methoxy-2-nitrobenzoic acid;ethyl 6-[5-amino-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]hexanoate;ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate;ethyl 6-(4-formyl-2-methoxyphenoxy)hexanoate;ethyl 6-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]hexanoate;4-hydroxy-3-methoxybenzaldehyde
PubChem CID161053351
Molecular FormulaC100H138N6O37
Molecular Weight2016.21 g/mol
Exact Mass2014.91
IUPAC Name4-(6-ethoxy-6-oxohexoxy)-5-methoxy-2-nitrobenzoic acid;ethyl 6-[5-amino-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]hexanoate;ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate;ethyl 6-(4-formyl-2-methoxyphenoxy)hexanoate;ethyl 6-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]hexanoate;4-hydroxy-3-methoxybenzaldehyde
SMILESCCOC(=O)CCCCCOc1cc(N)c(C(=O)N2CCCC[C@H]2CO)cc1OC.CCOC(=O)CCCCCOc1cc([N+](=O)[O-])c(C(=O)N2CCCC[C@H]2CO)cc1OC.CCOC(=O)CCCCCOc1cc([N+](=O)[O-])c(C(=O)O)cc1OC.CCOC(=O)CCCCCOc1cc([N+](=O)[O-])c(C=O)cc1OC.CCOC(=O)CCCCCOc1ccc(C=O)cc1OC.COc1cc(C=O)ccc1O
InChIInChI=1S/C22H32N2O8.C22H34N2O6.C16H21NO8.C16H21NO7.C16H22O5.C8H8O3/c1-3-31-21(26)10-5-4-8-12-32-20-14-18(24(28)29)17(13-19(20)30-2)22(27)23-11-7-6-9-16(23)15-25;1-3-29-21(26)10-5-4-8-12-30-20-14-18(23)17(13-19(20)28-2)22(27)24-11-7-6-9-16(24)15-25;1-3-24-15(18)7-5-4-6-8-25-14-10-12(17(21)22)11(16(19)20)9-13(14)23-2;1-3-23-16(19)7-5-4-6-8-24-15-10-13(17(20)21)12(11-18)9-14(15)22-2;1-3-20-16(18)7-5-4-6-10-21-14-9-8-13(12-17)11-15(14)19-2;1-11-8-4-6(5-9)2-3-7(8)10/h13-14,16,25H,3-12,15H2,1-2H3;13-14,16,25H,3-12,15,23H2,1-2H3;9-10H,3-8H2,1-2H3,(H,19,20);9-11H,3-8H2,1-2H3;8-9,11-12H,3-7,10H2,1-2H3;2-5,10H,1H3/t2*16-;;;;/m00..../s1
InChIKeyUCKUEBRADUAQND-AEXXFHDWSA-N
XLogP15.80
TPSA578.29 Ų
H-Bond Donors5
H-Bond Acceptors37
Rotatable Bonds57
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002016.21
LogP ≤ 515.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 4-(6-ethoxy-6-oxohexoxy)-5-methoxy-2-nitrobenzoic acid;ethyl 6-[5-amino-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]hexanoate;ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate;ethyl 6-(4-formyl-2-methoxyphenoxy)hexanoate;ethyl 6-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]hexanoate;4-hydroxy-3-methoxybenzaldehyde with MolForge

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Related Compounds

5-[5-amino-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]pentan-2-one;4-hydroxy-3-methoxybenzaldehyde;5-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentan-2-one;5-methoxy-2-nitro-4-(4-oxopentoxy)benzaldehyde;5-methoxy-2-nitro-4-(4-oxopentoxy)benzoic acid;3-methoxy-4-(4-oxopentoxy)benzaldehyde;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-(4-oxopentoxy)phenyl]carbamate
CID 157108829
methyl 4-[4-[2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate
CID 156578607
ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate
CID 126622319
methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane
CID 145325726
(2-amino-5-methyl-4-phenylmethoxyphenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone;4-hydroxy-3-methylbenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-(5-methyl-2-nitro-4-phenylmethoxyphenyl)methanone;5-methyl-2-nitro-4-phenylmethoxybenzaldehyde;5-methyl-2-nitro-4-phenylmethoxybenzoic acid;3-methyl-4-phenylmethoxybenzaldehyde;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-5-phenylmethoxyphenyl]carbamate
CID 159864507
(4,5-dimethoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 58757584
(4-hydroxy-5-methoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 11673777
(2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde
CID 87591493
(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)piperidine-2-carbaldehyde
CID 122414529
(2-amino-4,5-dimethoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210017
[(2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;[(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;4-hydroxy-3-methoxybenzaldehyde;3-methoxy-4-methylbenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzoic acid;methyl (2S,4S)-4-hydroxy-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate
CID 160889144
methyl 4-[5-(ethoxycarbonylamino)-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]butanoate
CID 156578587

Frequently Asked Questions

What is the IUPAC name of 4-(6-ethoxy-6-oxohexoxy)-5-methoxy-2-nitrobenzoic acid;ethyl 6-[5-amino-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]hexanoate;ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate;ethyl 6-(4-formyl-2-methoxyphenoxy)hexanoate;ethyl 6-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]hexanoate;4-hydroxy-3-methoxybenzaldehyde?
The IUPAC name of 4-(6-ethoxy-6-oxohexoxy)-5-methoxy-2-nitrobenzoic acid;ethyl 6-[5-amino-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]hexanoate;ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate;ethyl 6-(4-formyl-2-methoxyphenoxy)hexanoate;ethyl 6-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]hexanoate;4-hydroxy-3-methoxybenzaldehyde (CID 161053351) is 4-(6-ethoxy-6-oxohexoxy)-5-methoxy-2-nitrobenzoic acid;ethyl 6-[5-amino-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]hexanoate;ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate;ethyl 6-(4-formyl-2-methoxyphenoxy)hexanoate;ethyl 6-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]hexanoate;4-hydroxy-3-methoxybenzaldehyde.
What is the SMILES notation for 4-(6-ethoxy-6-oxohexoxy)-5-methoxy-2-nitrobenzoic acid;ethyl 6-[5-amino-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]hexanoate;ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate;ethyl 6-(4-formyl-2-methoxyphenoxy)hexanoate;ethyl 6-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]hexanoate;4-hydroxy-3-methoxybenzaldehyde?
The canonical SMILES for 4-(6-ethoxy-6-oxohexoxy)-5-methoxy-2-nitrobenzoic acid;ethyl 6-[5-amino-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]hexanoate;ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate;ethyl 6-(4-formyl-2-methoxyphenoxy)hexanoate;ethyl 6-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]hexanoate;4-hydroxy-3-methoxybenzaldehyde is CCOC(=O)CCCCCOc1cc(N)c(C(=O)N2CCCC[C@H]2CO)cc1OC.CCOC(=O)CCCCCOc1cc([N+](=O)[O-])c(C(=O)N2CCCC[C@H]2CO)cc1OC.CCOC(=O)CCCCCOc1cc([N+](=O)[O-])c(C(=O)O)cc1OC.CCOC(=O)CCCCCOc1cc([N+](=O)[O-])c(C=O)cc1OC.CCOC(=O)CCCCCOc1ccc(C=O)cc1OC.COc1cc(C=O)ccc1O.
What is the InChIKey of 4-(6-ethoxy-6-oxohexoxy)-5-methoxy-2-nitrobenzoic acid;ethyl 6-[5-amino-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]hexanoate;ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate;ethyl 6-(4-formyl-2-methoxyphenoxy)hexanoate;ethyl 6-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]hexanoate;4-hydroxy-3-methoxybenzaldehyde?
The InChIKey is UCKUEBRADUAQND-AEXXFHDWSA-N. The full InChI is InChI=1S/C22H32N2O8.C22H34N2O6.C16H21NO8.C16H21NO7.C16H22O5.C8H8O3/c1-3-31-21(26)10-5-4-8-12-32-20-14-18(24(28)29)17(13-19(20)30-2)22(27)23-11-7-6-9-16(23)15-25;1-3-29-21(26)10-5-4-8-12-30-20-14-18(23)17(13-19(20)28-2)22(27)24-11-7-6-9-16(24)15-25;1-3-24-15(18)7-5-4-6-8-25-14-10-12(17(21)22)11(16(19)20)9-13(14)23-2;1-3-23-16(19)7-5-4-6-8-24-15-10-13(17(20)21)12(11-18)9-14(15)22-2;1-3-20-16(18)7-5-4-6-10-21-14-9-8-13(12-17)11-15(14)19-2;1-11-8-4-6(5-9)2-3-7(8)10/h13-14,16,25H,3-12,15H2,1-2H3;13-14,16,25H,3-12,15,23H2,1-2H3;9-10H,3-8H2,1-2H3,(H,19,20);9-11H,3-8H2,1-2H3;8-9,11-12H,3-7,10H2,1-2H3;2-5,10H,1H3/t2*16-;;;;/m00..../s1.
What are the key properties of 4-(6-ethoxy-6-oxohexoxy)-5-methoxy-2-nitrobenzoic acid;ethyl 6-[5-amino-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]hexanoate;ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate;ethyl 6-(4-formyl-2-methoxyphenoxy)hexanoate;ethyl 6-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]hexanoate;4-hydroxy-3-methoxybenzaldehyde?
4-(6-ethoxy-6-oxohexoxy)-5-methoxy-2-nitrobenzoic acid;ethyl 6-[5-amino-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]hexanoate;ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate;ethyl 6-(4-formyl-2-methoxyphenoxy)hexanoate;ethyl 6-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]hexanoate;4-hydroxy-3-methoxybenzaldehyde has a molecular weight of 2016.21 g/mol, XLogP of 15.80, 57 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-ethoxy-6-oxohexoxy)-5-methoxy-2-nitrobenzoic acid;ethyl 6-[5-amino-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]hexanoate;ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate;ethyl 6-(4-formyl-2-methoxyphenoxy)hexanoate;ethyl 6-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]hexanoate;4-hydroxy-3-methoxybenzaldehyde is sourced from PubChem (CID 161053351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).