2-[[(E)-3-[4-[[1-(2-anilino-2-oxoethyl)triazol-4-yl]methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid

C28H27N5O6 — CID 135189757

IUPAC2-[[(E)-3-[4-[[1-(2-anilino-2-oxoethyl)triazol-4-yl]methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid
SMILESCOc1cc(/C=C/C(=O)NC2=C(C(=O)O)C=CCC2)ccc1OCc1cn(CC(=O)Nc2ccccc2)nn1
InChIInChI=1S/C28H27N5O6/c1-38-25-15-19(12-14-26(34)30-23-10-6-5-9-22(23)28(36)37)11-13-24(25)39-18-21-16-33(32-31-21)17-27(35)29-20-7-3-2-4-8-20/h2-5,7-9,11-16H,6,10,17-18H2,1H3,(H,29,35)(H,30,34)(H,36,37)/b14-12+
InChIKeyWTVFVVPYIIUELL-WYMLVPIESA-N
MW529.55 g/mol
LogP3.32
Rot. Bonds11

About 2-[[(E)-3-[4-[[1-(2-anilino-2-oxoethyl)triazol-4-yl]methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid

2-[[(E)-3-[4-[[1-(2-anilino-2-oxoethyl)triazol-4-yl]methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 135189757) has the molecular formula C28H27N5O6 and a molecular weight of 529.55 g/mol. Its IUPAC name is 2-[[(E)-3-[4-[[1-(2-anilino-2-oxoethyl)triazol-4-yl]methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(E)-3-[4-[[1-(2-anilino-2-oxoethyl)triazol-4-yl]methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid
PubChem CID135189757
Molecular FormulaC28H27N5O6
Molecular Weight529.55 g/mol
Exact Mass529.20
IUPAC Name2-[[(E)-3-[4-[[1-(2-anilino-2-oxoethyl)triazol-4-yl]methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid
SMILESCOc1cc(/C=C/C(=O)NC2=C(C(=O)O)C=CCC2)ccc1OCc1cn(CC(=O)Nc2ccccc2)nn1
InChIInChI=1S/C28H27N5O6/c1-38-25-15-19(12-14-26(34)30-23-10-6-5-9-22(23)28(36)37)11-13-24(25)39-18-21-16-33(32-31-21)17-27(35)29-20-7-3-2-4-8-20/h2-5,7-9,11-16H,6,10,17-18H2,1H3,(H,29,35)(H,30,34)(H,36,37)/b14-12+
InChIKeyWTVFVVPYIIUELL-WYMLVPIESA-N
XLogP3.32
TPSA144.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[(E)-3-[4-[[1-(2-anilino-2-oxoethyl)triazol-4-yl]methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;2-[[(E)-3-[4-[(1-ethyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoic acid
CID 143602565
N-benzyl-2-[4-[(2-methoxyphenoxy)methyl]triazol-1-yl]acetamide
CID 100830188
3-(4-hexoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 3433146
(E)-N-[[3-methoxy-4-[(1-phenyltriazol-4-yl)methoxy]phenyl]methyl]-3-phenylprop-2-enamide
CID 164889048
2-[2-methoxy-4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-N-phenylacetamide
CID 19567091
ethyl 2-[4-[[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]acetate
CID 165402412
2-[4-[[[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120697881
(E)-N-(4-ethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188948
N-[(2S)-butan-2-yl]-2-[4-[(2-methoxyphenoxy)methyl]triazol-1-yl]acetamide
CID 100830183
2-[[2-[4-[(2-methoxyphenoxy)methyl]triazol-1-yl]acetyl]amino]acetamide
CID 100830162
(E)-N-[4-(dimethylamino)phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1190683
2-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoic acid
CID 135290061

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-[4-[[1-(2-anilino-2-oxoethyl)triazol-4-yl]methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 2-[[(E)-3-[4-[[1-(2-anilino-2-oxoethyl)triazol-4-yl]methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid (CID 135189757) is 2-[[(E)-3-[4-[[1-(2-anilino-2-oxoethyl)triazol-4-yl]methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 2-[[(E)-3-[4-[[1-(2-anilino-2-oxoethyl)triazol-4-yl]methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 2-[[(E)-3-[4-[[1-(2-anilino-2-oxoethyl)triazol-4-yl]methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid is COc1cc(/C=C/C(=O)NC2=C(C(=O)O)C=CCC2)ccc1OCc1cn(CC(=O)Nc2ccccc2)nn1.
What is the InChIKey of 2-[[(E)-3-[4-[[1-(2-anilino-2-oxoethyl)triazol-4-yl]methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is WTVFVVPYIIUELL-WYMLVPIESA-N. The full InChI is InChI=1S/C28H27N5O6/c1-38-25-15-19(12-14-26(34)30-23-10-6-5-9-22(23)28(36)37)11-13-24(25)39-18-21-16-33(32-31-21)17-27(35)29-20-7-3-2-4-8-20/h2-5,7-9,11-16H,6,10,17-18H2,1H3,(H,29,35)(H,30,34)(H,36,37)/b14-12+.
What are the key properties of 2-[[(E)-3-[4-[[1-(2-anilino-2-oxoethyl)triazol-4-yl]methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid?
2-[[(E)-3-[4-[[1-(2-anilino-2-oxoethyl)triazol-4-yl]methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 529.55 g/mol, XLogP of 3.32, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-[4-[[1-(2-anilino-2-oxoethyl)triazol-4-yl]methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 135189757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).