2-[4-[bis[3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]propyl]carbamoyloxymethyl]phenoxy]acetic acid

C36H49N3O9 — CID 136738684

IUPAC2-[4-[bis[3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]propyl]carbamoyloxymethyl]phenoxy]acetic acid
SMILESC/C(=N\CCCN(CCC/N=C(\C)C1=C(O)CC(C)(C)CC1=O)C(=O)OCc1ccc(OCC(=O)O)cc1)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C36H49N3O9/c1-23(32-27(40)17-35(3,4)18-28(32)41)37-13-7-15-39(34(46)48-21-25-9-11-26(12-10-25)47-22-31(44)45)16-8-14-38-24(2)33-29(42)19-36(5,6)20-30(33)43/h9-12,40,42H,7-8,13-22H2,1-6H3,(H,44,45)/b37-23+,38-24+
InChIKeyLVKNMYLKGXSBJG-DNJOOXRZSA-N
MW667.80 g/mol
LogP6.19
Rot. Bonds15

About 2-[4-[bis[3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]propyl]carbamoyloxymethyl]phenoxy]acetic acid

2-[4-[bis[3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]propyl]carbamoyloxymethyl]phenoxy]acetic acid (PubChem CID 136738684) has the molecular formula C36H49N3O9 and a molecular weight of 667.80 g/mol. Its IUPAC name is 2-[4-[bis[3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]propyl]carbamoyloxymethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[bis[3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]propyl]carbamoyloxymethyl]phenoxy]acetic acid
PubChem CID136738684
Molecular FormulaC36H49N3O9
Molecular Weight667.80 g/mol
Exact Mass667.35
IUPAC Name2-[4-[bis[3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]propyl]carbamoyloxymethyl]phenoxy]acetic acid
SMILESC/C(=N\CCCN(CCC/N=C(\C)C1=C(O)CC(C)(C)CC1=O)C(=O)OCc1ccc(OCC(=O)O)cc1)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C36H49N3O9/c1-23(32-27(40)17-35(3,4)18-28(32)41)37-13-7-15-39(34(46)48-21-25-9-11-26(12-10-25)47-22-31(44)45)16-8-14-38-24(2)33-29(42)19-36(5,6)20-30(33)43/h9-12,40,42H,7-8,13-22H2,1-6H3,(H,44,45)/b37-23+,38-24+
InChIKeyLVKNMYLKGXSBJG-DNJOOXRZSA-N
XLogP6.19
TPSA175.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.80
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

3-hydroxy-2-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135495325
(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]hexanoic acid
CID 163162428
2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 137304062
3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenacylcarbonimidoyl)cyclohex-2-en-1-one
CID 170908191
2-[2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]ethyl-[2-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid
CID 136867199
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoic acid
CID 135742629
3-hydroxy-2-[N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 163161957
3-hydroxy-2-[N-[2-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135469136
2-[4-[(2S)-2,3-diamino-3-oxopropyl]phenoxy]acetic acid
CID 170184313
benzyl N,N-bis[2-(4-aminophenoxy)ethyl]carbamate
CID 135223658
N-[amino-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]benzamide
CID 135439385
3-hydroxy-2-[C-[5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-5-(4-methoxyphenyl)iminopentyl]-N-(4-methoxyphenyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135476276

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis[3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]propyl]carbamoyloxymethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[bis[3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]propyl]carbamoyloxymethyl]phenoxy]acetic acid (CID 136738684) is 2-[4-[bis[3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]propyl]carbamoyloxymethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[bis[3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]propyl]carbamoyloxymethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[bis[3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]propyl]carbamoyloxymethyl]phenoxy]acetic acid is C/C(=N\CCCN(CCC/N=C(\C)C1=C(O)CC(C)(C)CC1=O)C(=O)OCc1ccc(OCC(=O)O)cc1)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[4-[bis[3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]propyl]carbamoyloxymethyl]phenoxy]acetic acid?
The InChIKey is LVKNMYLKGXSBJG-DNJOOXRZSA-N. The full InChI is InChI=1S/C36H49N3O9/c1-23(32-27(40)17-35(3,4)18-28(32)41)37-13-7-15-39(34(46)48-21-25-9-11-26(12-10-25)47-22-31(44)45)16-8-14-38-24(2)33-29(42)19-36(5,6)20-30(33)43/h9-12,40,42H,7-8,13-22H2,1-6H3,(H,44,45)/b37-23+,38-24+.
What are the key properties of 2-[4-[bis[3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]propyl]carbamoyloxymethyl]phenoxy]acetic acid?
2-[4-[bis[3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]propyl]carbamoyloxymethyl]phenoxy]acetic acid has a molecular weight of 667.80 g/mol, XLogP of 6.19, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis[3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]propyl]carbamoyloxymethyl]phenoxy]acetic acid is sourced from PubChem (CID 136738684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).