methyl 4-[[6-[(4-hydroxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoate

C22H22N2O5 — CID 18873799

IUPACmethyl 4-[[6-[(4-hydroxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CC=CCC2C(=O)Nc2ccc(O)cc2)cc1
InChIInChI=1S/C22H22N2O5/c1-29-22(28)14-6-8-15(9-7-14)23-20(26)18-4-2-3-5-19(18)21(27)24-16-10-12-17(25)13-11-16/h2-3,6-13,18-19,25H,4-5H2,1H3,(H,23,26)(H,24,27)
InChIKeyVOJBUMUKKKYPJH-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.34
Rot. Bonds5

About methyl 4-[[6-[(4-hydroxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoate

methyl 4-[[6-[(4-hydroxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoate (PubChem CID 18873799) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is methyl 4-[[6-[(4-hydroxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[(4-hydroxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoate
PubChem CID18873799
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Namemethyl 4-[[6-[(4-hydroxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CC=CCC2C(=O)Nc2ccc(O)cc2)cc1
InChIInChI=1S/C22H22N2O5/c1-29-22(28)14-6-8-15(9-7-14)23-20(26)18-4-2-3-5-19(18)21(27)24-16-10-12-17(25)13-11-16/h2-3,6-13,18-19,25H,4-5H2,1H3,(H,23,26)(H,24,27)
InChIKeyVOJBUMUKKKYPJH-UHFFFAOYSA-N
XLogP3.34
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[6-[(4-hydroxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoate 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

(1R,6S)-6-[(4-methoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 869307
methyl 4-[[6-[(3-hydroxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoate
CID 18873798
methyl 4-[[6-(pyridin-2-ylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate
CID 18873802
methyl 4-[[6-(benzylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate
CID 18873801
methyl 4-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzoate
CID 7741315
methyl 4-[[4-[(4-hydroxyphenyl)carbamoyl]phenyl]carbamoyl]benzoate
CID 3353390
4-[[6-[(4-carboxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 18873811
(1R,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40537606
6-[(4-methoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 6465538
methyl 4-[[2-[(4-tert-butylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109142627
(1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7028285
methyl 2-[[2-[(4-methoxycarbonylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109143863

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[(4-hydroxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[6-[(4-hydroxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoate (CID 18873799) is methyl 4-[[6-[(4-hydroxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-[(4-hydroxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-[(4-hydroxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C2CC=CCC2C(=O)Nc2ccc(O)cc2)cc1.
What is the InChIKey of methyl 4-[[6-[(4-hydroxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoate?
The InChIKey is VOJBUMUKKKYPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-29-22(28)14-6-8-15(9-7-14)23-20(26)18-4-2-3-5-19(18)21(27)24-16-10-12-17(25)13-11-16/h2-3,6-13,18-19,25H,4-5H2,1H3,(H,23,26)(H,24,27).
What are the key properties of methyl 4-[[6-[(4-hydroxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoate?
methyl 4-[[6-[(4-hydroxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoate has a molecular weight of 394.43 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[(4-hydroxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoate is sourced from PubChem (CID 18873799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).