3-[3-[3-(4-cyclopropylphenyl)phenyl]-2-oxopropyl]naphthalene-2-carboxylic acid

C29H24O3 — CID 163886518

IUPAC3-[3-[3-(4-cyclopropylphenyl)phenyl]-2-oxopropyl]naphthalene-2-carboxylic acid
SMILESO=C(Cc1cccc(-c2ccc(C3CC3)cc2)c1)Cc1cc2ccccc2cc1C(=O)O
InChIInChI=1S/C29H24O3/c30-27(17-26-16-24-5-1-2-6-25(24)18-28(26)29(31)32)15-19-4-3-7-23(14-19)22-12-10-21(11-13-22)20-8-9-20/h1-7,10-14,16,18,20H,8-9,15,17H2,(H,31,32)
InChIKeyPXUBABIDQCUZFP-UHFFFAOYSA-N
MW420.51 g/mol
LogP6.44
Rot. Bonds7

About 3-[3-[3-(4-cyclopropylphenyl)phenyl]-2-oxopropyl]naphthalene-2-carboxylic acid

3-[3-[3-(4-cyclopropylphenyl)phenyl]-2-oxopropyl]naphthalene-2-carboxylic acid (PubChem CID 163886518) has the molecular formula C29H24O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-[3-[3-(4-cyclopropylphenyl)phenyl]-2-oxopropyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-[3-(4-cyclopropylphenyl)phenyl]-2-oxopropyl]naphthalene-2-carboxylic acid
PubChem CID163886518
Molecular FormulaC29H24O3
Molecular Weight420.51 g/mol
Exact Mass420.17
IUPAC Name3-[3-[3-(4-cyclopropylphenyl)phenyl]-2-oxopropyl]naphthalene-2-carboxylic acid
SMILESO=C(Cc1cccc(-c2ccc(C3CC3)cc2)c1)Cc1cc2ccccc2cc1C(=O)O
InChIInChI=1S/C29H24O3/c30-27(17-26-16-24-5-1-2-6-25(24)18-28(26)29(31)32)15-19-4-3-7-23(14-19)22-12-10-21(11-13-22)20-8-9-20/h1-7,10-14,16,18,20H,8-9,15,17H2,(H,31,32)
InChIKeyPXUBABIDQCUZFP-UHFFFAOYSA-N
XLogP6.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-[3-[3-(4-cyclopropylphenyl)phenyl]-2-oxopropyl]benzoic acid
CID 163556642
1-amino-3-(3-phenylphenyl)propan-2-one
CID 161234923
5-[(1Z)-buta-1,3-dienyl]-2-[[2-[3-(4-cyclopropylphenyl)phenyl]acetyl]amino]-4-methylbenzoic acid
CID 146658536
1,3-bis(3-phenylphenyl)propan-2-one;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
CID 158267796
4-(4-phenylphenyl)piperidine-1-carboxamide
CID 173092095
2-fluoro-4-(4-phenylcyclohexyl)benzoic acid
CID 18991194
4-(4-phenylphenyl)cyclohexane-1-carboxylate
CID 4620485
4-[3-(carboxymethyl)phenyl]-2-hydroxybenzoic acid
CID 167952016
N-(4-cyclopropylphenyl)-4-phenylbenzamide
CID 123874228
4-cyclopropyl-2-phenylmethoxybenzoic acid
CID 162369981
4-(3-cyclobutylphenyl)-2-fluorobenzoic acid
CID 114605034
1-naphthalen-1-yl-3-phenylpropan-2-one
CID 5314621

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(4-cyclopropylphenyl)phenyl]-2-oxopropyl]naphthalene-2-carboxylic acid?
The IUPAC name of 3-[3-[3-(4-cyclopropylphenyl)phenyl]-2-oxopropyl]naphthalene-2-carboxylic acid (CID 163886518) is 3-[3-[3-(4-cyclopropylphenyl)phenyl]-2-oxopropyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 3-[3-[3-(4-cyclopropylphenyl)phenyl]-2-oxopropyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 3-[3-[3-(4-cyclopropylphenyl)phenyl]-2-oxopropyl]naphthalene-2-carboxylic acid is O=C(Cc1cccc(-c2ccc(C3CC3)cc2)c1)Cc1cc2ccccc2cc1C(=O)O.
What is the InChIKey of 3-[3-[3-(4-cyclopropylphenyl)phenyl]-2-oxopropyl]naphthalene-2-carboxylic acid?
The InChIKey is PXUBABIDQCUZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O3/c30-27(17-26-16-24-5-1-2-6-25(24)18-28(26)29(31)32)15-19-4-3-7-23(14-19)22-12-10-21(11-13-22)20-8-9-20/h1-7,10-14,16,18,20H,8-9,15,17H2,(H,31,32).
What are the key properties of 3-[3-[3-(4-cyclopropylphenyl)phenyl]-2-oxopropyl]naphthalene-2-carboxylic acid?
3-[3-[3-(4-cyclopropylphenyl)phenyl]-2-oxopropyl]naphthalene-2-carboxylic acid has a molecular weight of 420.51 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(4-cyclopropylphenyl)phenyl]-2-oxopropyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 163886518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).