ethyl 5-[3-benzamido-2-nitro-4-(4-phenylbutoxy)benzoyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

C37H35N5O8 — CID 70268186

IUPACethyl 5-[3-benzamido-2-nitro-4-(4-phenylbutoxy)benzoyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1c(C(=O)c2ccc(OCCCCc3ccccc3)c(NC(=O)c3ccccc3)c2[N+](=O)[O-])nnn1Cc1ccc(OC)cc1
InChIInChI=1S/C37H35N5O8/c1-3-49-37(45)34-32(39-40-41(34)24-26-17-19-28(48-2)20-18-26)35(43)29-21-22-30(50-23-11-10-14-25-12-6-4-7-13-25)31(33(29)42(46)47)38-36(44)27-15-8-5-9-16-27/h4-9,12-13,15-22H,3,10-11,14,23-24H2,1-2H3,(H,38,44)
InChIKeyHBOJMTOVZMBZKY-UHFFFAOYSA-N
MW677.71 g/mol
LogP6.30
Rot. Bonds16

About ethyl 5-[3-benzamido-2-nitro-4-(4-phenylbutoxy)benzoyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

ethyl 5-[3-benzamido-2-nitro-4-(4-phenylbutoxy)benzoyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (PubChem CID 70268186) has the molecular formula C37H35N5O8 and a molecular weight of 677.71 g/mol. Its IUPAC name is ethyl 5-[3-benzamido-2-nitro-4-(4-phenylbutoxy)benzoyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-benzamido-2-nitro-4-(4-phenylbutoxy)benzoyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
PubChem CID70268186
Molecular FormulaC37H35N5O8
Molecular Weight677.71 g/mol
Exact Mass677.25
IUPAC Nameethyl 5-[3-benzamido-2-nitro-4-(4-phenylbutoxy)benzoyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1c(C(=O)c2ccc(OCCCCc3ccccc3)c(NC(=O)c3ccccc3)c2[N+](=O)[O-])nnn1Cc1ccc(OC)cc1
InChIInChI=1S/C37H35N5O8/c1-3-49-37(45)34-32(39-40-41(34)24-26-17-19-28(48-2)20-18-26)35(43)29-21-22-30(50-23-11-10-14-25-12-6-4-7-13-25)31(33(29)42(46)47)38-36(44)27-15-8-5-9-16-27/h4-9,12-13,15-22H,3,10-11,14,23-24H2,1-2H3,(H,38,44)
InChIKeyHBOJMTOVZMBZKY-UHFFFAOYSA-N
XLogP6.30
TPSA164.78 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500677.71
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[5-(methoxymethoxy)-2-nitrobenzoyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 18937742
ethyl 3-[(4-methoxyphenyl)methyl]-5-[2-(phenylmethoxycarbonylamino)-4-(trifluoromethyl)benzoyl]triazole-4-carboxylate
CID 18697754
ethyl 5-(3,4-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 22222617
ethyl 5-(2-amino-4-methoxy-5-propan-2-yloxybenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 18697864
ethyl 1-[(4-methoxyphenyl)methyl]-5-(6-nitro-1,3-benzodioxole-5-carbonyl)triazole-4-carboxylate
CID 18697796
5-(2-amino-4,5-dimethylbenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 18937579
5-(4,5-dimethyl-2-nitrobenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 18937673
ethyl 5-benzamido-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxylate
CID 102333626
5-[5-(methoxymethoxy)-2-nitrobenzoyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 18937663
3-[(4-methoxyphenyl)methyl]-5-[4-(methylamino)benzoyl]triazole-4-carboxylic acid
CID 18937617
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19335845
dimethyl 1-[(4-methoxyphenyl)methyl]-4-nitropyrazole-3,5-dicarboxylate
CID 169191319

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-benzamido-2-nitro-4-(4-phenylbutoxy)benzoyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-benzamido-2-nitro-4-(4-phenylbutoxy)benzoyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (CID 70268186) is ethyl 5-[3-benzamido-2-nitro-4-(4-phenylbutoxy)benzoyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-benzamido-2-nitro-4-(4-phenylbutoxy)benzoyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-benzamido-2-nitro-4-(4-phenylbutoxy)benzoyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is CCOC(=O)c1c(C(=O)c2ccc(OCCCCc3ccccc3)c(NC(=O)c3ccccc3)c2[N+](=O)[O-])nnn1Cc1ccc(OC)cc1.
What is the InChIKey of ethyl 5-[3-benzamido-2-nitro-4-(4-phenylbutoxy)benzoyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The InChIKey is HBOJMTOVZMBZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N5O8/c1-3-49-37(45)34-32(39-40-41(34)24-26-17-19-28(48-2)20-18-26)35(43)29-21-22-30(50-23-11-10-14-25-12-6-4-7-13-25)31(33(29)42(46)47)38-36(44)27-15-8-5-9-16-27/h4-9,12-13,15-22H,3,10-11,14,23-24H2,1-2H3,(H,38,44).
What are the key properties of ethyl 5-[3-benzamido-2-nitro-4-(4-phenylbutoxy)benzoyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
ethyl 5-[3-benzamido-2-nitro-4-(4-phenylbutoxy)benzoyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate has a molecular weight of 677.71 g/mol, XLogP of 6.30, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-benzamido-2-nitro-4-(4-phenylbutoxy)benzoyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 70268186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).