(1R,2R,3S,4R)-3-[(4-acetylphenyl)carbamoyl]-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C30H25NO4 — CID 124724571

IUPAC(1R,2R,3S,4R)-3-[(4-acetylphenyl)carbamoyl]-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(=O)c1ccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H25NO4/c1-18(32)19-12-14-22(15-13-19)31-29(33)27-23-16-17-24(28(27)30(34)35)26(23)25(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-17,23-24,27-28H,1H3,(H,31,33)(H,34,35)/t23-,24-,27-,28+/m0/s1
InChIKeyZJYBFWAHBKJZAT-NQPYUKKHSA-N
MW463.53 g/mol
LogP5.46
Rot. Bonds6

About (1R,2R,3S,4R)-3-[(4-acetylphenyl)carbamoyl]-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2R,3S,4R)-3-[(4-acetylphenyl)carbamoyl]-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124724571) has the molecular formula C30H25NO4 and a molecular weight of 463.53 g/mol. Its IUPAC name is (1R,2R,3S,4R)-3-[(4-acetylphenyl)carbamoyl]-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4R)-3-[(4-acetylphenyl)carbamoyl]-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124724571
Molecular FormulaC30H25NO4
Molecular Weight463.53 g/mol
Exact Mass463.18
IUPAC Name(1R,2R,3S,4R)-3-[(4-acetylphenyl)carbamoyl]-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(=O)c1ccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H25NO4/c1-18(32)19-12-14-22(15-13-19)31-29(33)27-23-16-17-24(28(27)30(34)35)26(23)25(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-17,23-24,27-28H,1H3,(H,31,33)(H,34,35)/t23-,24-,27-,28+/m0/s1
InChIKeyZJYBFWAHBKJZAT-NQPYUKKHSA-N
XLogP5.46
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.46
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,2S,3R,4R)-3-[(4-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11905267
(1S,2S,3R,4R)-7-benzhydrylidene-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 10832367
2,5-diphenyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 5053577
(1S,2S,5S,6S)-6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 11911077
(1R,2R,5R,6S)-6-[(4-bromophenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 124780827
(1S,2S,5R,6R)-6-[(3,4-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 11943960
(1R,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 51018821
3-[(3,4-dichlorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2803469
(1S,2R,3R,4S)-3-[(3-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99719429
4-N-(4-acetylphenyl)-1-N-phenylcyclohexane-1,4-dicarboxamide
CID 109150327
N-(4-acetylphenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 556295
(1R,4Z,8S)-N-(4-acetylphenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5392550

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-3-[(4-acetylphenyl)carbamoyl]-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4R)-3-[(4-acetylphenyl)carbamoyl]-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124724571) is (1R,2R,3S,4R)-3-[(4-acetylphenyl)carbamoyl]-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4R)-3-[(4-acetylphenyl)carbamoyl]-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4R)-3-[(4-acetylphenyl)carbamoyl]-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(=O)c1ccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3=C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (1R,2R,3S,4R)-3-[(4-acetylphenyl)carbamoyl]-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is ZJYBFWAHBKJZAT-NQPYUKKHSA-N. The full InChI is InChI=1S/C30H25NO4/c1-18(32)19-12-14-22(15-13-19)31-29(33)27-23-16-17-24(28(27)30(34)35)26(23)25(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-17,23-24,27-28H,1H3,(H,31,33)(H,34,35)/t23-,24-,27-,28+/m0/s1.
What are the key properties of (1R,2R,3S,4R)-3-[(4-acetylphenyl)carbamoyl]-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3S,4R)-3-[(4-acetylphenyl)carbamoyl]-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 463.53 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-3-[(4-acetylphenyl)carbamoyl]-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124724571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).