6-[(3-methoxyphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid

C27H25NO4 — CID 3104487

IUPAC6-[(3-methoxyphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
SMILESCOc1cccc(NC(=O)C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)O)c1
InChIInChI=1S/C27H25NO4/c1-32-21-14-8-13-20(17-21)28-26(29)24-22(18-9-4-2-5-10-18)15-16-23(25(24)27(30)31)19-11-6-3-7-12-19/h2-17,22-25H,1H3,(H,28,29)(H,30,31)
InChIKeyBDBQZBKNCSMFIA-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.09
Rot. Bonds6

About 6-[(3-methoxyphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid

6-[(3-methoxyphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid (PubChem CID 3104487) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is 6-[(3-methoxyphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(3-methoxyphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
PubChem CID3104487
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name6-[(3-methoxyphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
SMILESCOc1cccc(NC(=O)C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)O)c1
InChIInChI=1S/C27H25NO4/c1-32-21-14-8-13-20(17-21)28-26(29)24-22(18-9-4-2-5-10-18)15-16-23(25(24)27(30)31)19-11-6-3-7-12-19/h2-17,22-25H,1H3,(H,28,29)(H,30,31)
InChIKeyBDBQZBKNCSMFIA-UHFFFAOYSA-N
XLogP5.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3S,4R)-2-N,3-N-bis(3-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 6967054
(1S,2R,3S,4S)-3-[(3-methoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51021594
(1S,2S,5S,6S)-6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 11911077
(1R,2S,3S,4R)-3-[(3-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23306820
2,2-dichloro-N-(3-methoxyphenyl)-3-phenylcyclopropane-1-carboxamide
CID 2832306
(1R,2R,4R,5R)-N-(3-methoxyphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98160421
(1S)-N-(3-methoxyphenyl)-2,2-diphenylcyclopropane-1-carboxamide
CID 780566
(1S,2R,3R,4S)-3-[(3-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99719429
(3R,5R)-N-(3-methoxyphenyl)-2-oxo-5-phenyloxolane-3-carboxamide
CID 826005
(1S,2R,5S,6S)-6-[(2,3-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 26802422
methane;N-(3-methoxyphenyl)acetamide
CID 161026095
N-(3-methoxyphenyl)-9H-xanthene-9-carboxamide
CID 669610

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methoxyphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(3-methoxyphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid (CID 3104487) is 6-[(3-methoxyphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(3-methoxyphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(3-methoxyphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid is COc1cccc(NC(=O)C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)O)c1.
What is the InChIKey of 6-[(3-methoxyphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is BDBQZBKNCSMFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4/c1-32-21-14-8-13-20(17-21)28-26(29)24-22(18-9-4-2-5-10-18)15-16-23(25(24)27(30)31)19-11-6-3-7-12-19/h2-17,22-25H,1H3,(H,28,29)(H,30,31).
What are the key properties of 6-[(3-methoxyphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid?
6-[(3-methoxyphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 427.50 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methoxyphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 3104487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).