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

C30H25NO4 — CID 2940055

IUPAC3-[(4-acetylphenyl)carbamoyl]-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(=O)c1ccc(NC(=O)C2C3C=CC(C3=C(c3ccccc3)c3ccccc3)C2C(=O)O)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)
InChIKeyZJYBFWAHBKJZAT-UHFFFAOYSA-N
MW463.53 g/mol
LogP5.46
Rot. Bonds6

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

3-[(4-acetylphenyl)carbamoyl]-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 2940055) has the molecular formula C30H25NO4 and a molecular weight of 463.53 g/mol. Its IUPAC name is 3-[(4-acetylphenyl)carbamoyl]-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-acetylphenyl)carbamoyl]-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID2940055
Molecular FormulaC30H25NO4
Molecular Weight463.53 g/mol
Exact Mass463.18
IUPAC Name3-[(4-acetylphenyl)carbamoyl]-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(=O)c1ccc(NC(=O)C2C3C=CC(C3=C(c3ccccc3)c3ccccc3)C2C(=O)O)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)
InChIKeyZJYBFWAHBKJZAT-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetylphenyl)carbamoyl]-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(4-acetylphenyl)carbamoyl]-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 2940055) is 3-[(4-acetylphenyl)carbamoyl]-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-acetylphenyl)carbamoyl]-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(4-acetylphenyl)carbamoyl]-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(=O)c1ccc(NC(=O)C2C3C=CC(C3=C(c3ccccc3)c3ccccc3)C2C(=O)O)cc1.
What is the InChIKey of 3-[(4-acetylphenyl)carbamoyl]-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is ZJYBFWAHBKJZAT-UHFFFAOYSA-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).
What are the key properties of 3-[(4-acetylphenyl)carbamoyl]-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
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 3-[(4-acetylphenyl)carbamoyl]-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 2940055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).