1-(4-phenylbenzoyl)cyclopropane-1-carboxylic acid

C17H14O3 — CID 116920972

IUPAC1-(4-phenylbenzoyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C17H14O3/c18-15(17(10-11-17)16(19)20)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20)
InChIKeyAPJSSOCZXBJQHN-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.40
Rot. Bonds4

About 1-(4-phenylbenzoyl)cyclopropane-1-carboxylic acid

1-(4-phenylbenzoyl)cyclopropane-1-carboxylic acid (PubChem CID 116920972) has the molecular formula C17H14O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-(4-phenylbenzoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-phenylbenzoyl)cyclopropane-1-carboxylic acid
PubChem CID116920972
Molecular FormulaC17H14O3
Molecular Weight266.30 g/mol
Exact Mass266.09
IUPAC Name1-(4-phenylbenzoyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C17H14O3/c18-15(17(10-11-17)16(19)20)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20)
InChIKeyAPJSSOCZXBJQHN-UHFFFAOYSA-N
XLogP3.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylbenzoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(4-phenylbenzoyl)cyclopropane-1-carboxylic acid (CID 116920972) is 1-(4-phenylbenzoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(4-phenylbenzoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(4-phenylbenzoyl)cyclopropane-1-carboxylic acid is O=C(O)C1(C(=O)c2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of 1-(4-phenylbenzoyl)cyclopropane-1-carboxylic acid?
The InChIKey is APJSSOCZXBJQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3/c18-15(17(10-11-17)16(19)20)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20).
What are the key properties of 1-(4-phenylbenzoyl)cyclopropane-1-carboxylic acid?
1-(4-phenylbenzoyl)cyclopropane-1-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylbenzoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116920972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).