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

C21H19BrN2O4 — CID 18873840

IUPAC4-[[6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2CC=CCC2C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C21H19BrN2O4/c22-14-7-11-16(12-8-14)24-20(26)18-4-2-1-3-17(18)19(25)23-15-9-5-13(6-10-15)21(27)28/h1-2,5-12,17-18H,3-4H2,(H,23,25)(H,24,26)(H,27,28)
InChIKeyFSJFSNLBGCHGNA-UHFFFAOYSA-N
MW443.30 g/mol
LogP4.31
Rot. Bonds5

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

4-[[6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid (PubChem CID 18873840) has the molecular formula C21H19BrN2O4 and a molecular weight of 443.30 g/mol. Its IUPAC name is 4-[[6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
PubChem CID18873840
Molecular FormulaC21H19BrN2O4
Molecular Weight443.30 g/mol
Exact Mass442.05
IUPAC Name4-[[6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2CC=CCC2C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C21H19BrN2O4/c22-14-7-11-16(12-8-14)24-20(26)18-4-2-1-3-17(18)19(25)23-15-9-5-13(6-10-15)21(27)28/h1-2,5-12,17-18H,3-4H2,(H,23,25)(H,24,26)(H,27,28)
InChIKeyFSJFSNLBGCHGNA-UHFFFAOYSA-N
XLogP4.31
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[6-[(4-carboxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 18873811
4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid
CID 2883124
(1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6951024
4-[[6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 18873838
6-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22784697
(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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid (CID 18873840) is 4-[[6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C2CC=CCC2C(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[[6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid?
The InChIKey is FSJFSNLBGCHGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O4/c22-14-7-11-16(12-8-14)24-20(26)18-4-2-1-3-17(18)19(25)23-15-9-5-13(6-10-15)21(27)28/h1-2,5-12,17-18H,3-4H2,(H,23,25)(H,24,26)(H,27,28).
What are the key properties of 4-[[6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid?
4-[[6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid has a molecular weight of 443.30 g/mol, XLogP of 4.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 18873840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).