4-[[6-[(4-carboxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid

C22H20N2O6 — CID 18873811

IUPAC4-[[6-[(4-carboxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2CC=CCC2C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C22H20N2O6/c25-19(23-15-9-5-13(6-10-15)21(27)28)17-3-1-2-4-18(17)20(26)24-16-11-7-14(8-12-16)22(29)30/h1-2,5-12,17-18H,3-4H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30)
InChIKeyMIONDSIIEPZIOC-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.24
Rot. Bonds6

About 4-[[6-[(4-carboxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid

4-[[6-[(4-carboxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid (PubChem CID 18873811) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is 4-[[6-[(4-carboxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-[(4-carboxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
PubChem CID18873811
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name4-[[6-[(4-carboxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2CC=CCC2C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C22H20N2O6/c25-19(23-15-9-5-13(6-10-15)21(27)28)17-3-1-2-4-18(17)20(26)24-16-11-7-14(8-12-16)22(29)30/h1-2,5-12,17-18H,3-4H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30)
InChIKeyMIONDSIIEPZIOC-UHFFFAOYSA-N
XLogP3.24
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid
CID 2883124
4-[[6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 18873840
4-[[6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 18873838
(1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7028285
(1S,6R)-6-[(4-carbamoylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802032
(1R,6R)-6-[(4-carbamoylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802027
(1R,6S)-6-[(4-methoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 869307
4-[[(1R,6S)-6-(2,2,3,3-tetrafluoropropoxycarbonyl)cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 1201996
(1S,6S)-6-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1080158
(1S,6S)-6-[(4-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795167
6-[[4-(cyclopropylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 42950216
(1S,6S)-6-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 52506416

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(4-carboxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[6-[(4-carboxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid (CID 18873811) is 4-[[6-[(4-carboxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-[(4-carboxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[6-[(4-carboxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C2CC=CCC2C(=O)Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[6-[(4-carboxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid?
The InChIKey is MIONDSIIEPZIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6/c25-19(23-15-9-5-13(6-10-15)21(27)28)17-3-1-2-4-18(17)20(26)24-16-11-7-14(8-12-16)22(29)30/h1-2,5-12,17-18H,3-4H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30).
What are the key properties of 4-[[6-[(4-carboxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid?
4-[[6-[(4-carboxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid has a molecular weight of 408.41 g/mol, XLogP of 3.24, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(4-carboxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 18873811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).