4-[3-acetyl-2-(4-carboxyphenyl)-4-naphthalen-2-ylcyclobutyl]benzoic acid

C30H24O5 — CID 155210202

IUPAC4-[3-acetyl-2-(4-carboxyphenyl)-4-naphthalen-2-ylcyclobutyl]benzoic acid
SMILESCC(=O)C1C(c2ccc(C(=O)O)cc2)C(c2ccc(C(=O)O)cc2)C1c1ccc2ccccc2c1
InChIInChI=1S/C30H24O5/c1-17(31)25-26(19-7-11-21(12-8-19)29(32)33)27(20-9-13-22(14-10-20)30(34)35)28(25)24-15-6-18-4-2-3-5-23(18)16-24/h2-16,25-28H,1H3,(H,32,33)(H,34,35)
InChIKeyXOXJSOJFSRYJMD-UHFFFAOYSA-N
MW464.52 g/mol
LogP6.11
Rot. Bonds6

About 4-[3-acetyl-2-(4-carboxyphenyl)-4-naphthalen-2-ylcyclobutyl]benzoic acid

4-[3-acetyl-2-(4-carboxyphenyl)-4-naphthalen-2-ylcyclobutyl]benzoic acid (PubChem CID 155210202) has the molecular formula C30H24O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is 4-[3-acetyl-2-(4-carboxyphenyl)-4-naphthalen-2-ylcyclobutyl]benzoic acid.

Molecular Properties

Compound Name4-[3-acetyl-2-(4-carboxyphenyl)-4-naphthalen-2-ylcyclobutyl]benzoic acid
PubChem CID155210202
Molecular FormulaC30H24O5
Molecular Weight464.52 g/mol
Exact Mass464.16
IUPAC Name4-[3-acetyl-2-(4-carboxyphenyl)-4-naphthalen-2-ylcyclobutyl]benzoic acid
SMILESCC(=O)C1C(c2ccc(C(=O)O)cc2)C(c2ccc(C(=O)O)cc2)C1c1ccc2ccccc2c1
InChIInChI=1S/C30H24O5/c1-17(31)25-26(19-7-11-21(12-8-19)29(32)33)27(20-9-13-22(14-10-20)30(34)35)28(25)24-15-6-18-4-2-3-5-23(18)16-24/h2-16,25-28H,1H3,(H,32,33)(H,34,35)
InChIKeyXOXJSOJFSRYJMD-UHFFFAOYSA-N
XLogP6.11
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1S,2R,3S,4R)-2-(4-carboxyphenyl)-3,4-dinaphthalen-2-ylcyclobutyl]benzoic acid
CID 138857842
4-[(1S,2R,3S,4R)-2-acetyl-4-(4-formyloxyphenyl)-3-naphthalen-2-ylcyclobutyl]benzoic acid
CID 155629651
4-[(1R,2S,3R,4S)-2-acetyl-4-(4-formyloxyphenyl)-3-naphthalen-2-ylcyclobutyl]benzoic acid
CID 155629656
4-[(1R,2R,3R,4R)-2-acetyl-4-(6-formyloxynaphthalen-2-yl)-3-phenylcyclobutyl]benzoic acid
CID 155629627
4-[(1R)-3-acetyl-2-(4-carboxyphenyl)-4-phenylcyclobutyl]-3-fluorobenzoic acid
CID 155223276
naphthalene-2-carboxylic acid
CID 175967775
4-[(1S,2R,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid
CID 155629634
naphthalene-2-carboxylic acid;dihydrochloride
CID 70357946
6-naphthalen-2-yl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 140990323
4-[(2S,3R)-2,3-diphenylcyclopropanecarbonyl]benzoic acid
CID 11156987
formaldehyde;naphthalene-2-carboxylic acid
CID 86738660
4-[methyl(naphthalene-2-carbonyl)amino]benzoic acid
CID 44726898

Frequently Asked Questions

What is the IUPAC name of 4-[3-acetyl-2-(4-carboxyphenyl)-4-naphthalen-2-ylcyclobutyl]benzoic acid?
The IUPAC name of 4-[3-acetyl-2-(4-carboxyphenyl)-4-naphthalen-2-ylcyclobutyl]benzoic acid (CID 155210202) is 4-[3-acetyl-2-(4-carboxyphenyl)-4-naphthalen-2-ylcyclobutyl]benzoic acid.
What is the SMILES notation for 4-[3-acetyl-2-(4-carboxyphenyl)-4-naphthalen-2-ylcyclobutyl]benzoic acid?
The canonical SMILES for 4-[3-acetyl-2-(4-carboxyphenyl)-4-naphthalen-2-ylcyclobutyl]benzoic acid is CC(=O)C1C(c2ccc(C(=O)O)cc2)C(c2ccc(C(=O)O)cc2)C1c1ccc2ccccc2c1.
What is the InChIKey of 4-[3-acetyl-2-(4-carboxyphenyl)-4-naphthalen-2-ylcyclobutyl]benzoic acid?
The InChIKey is XOXJSOJFSRYJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24O5/c1-17(31)25-26(19-7-11-21(12-8-19)29(32)33)27(20-9-13-22(14-10-20)30(34)35)28(25)24-15-6-18-4-2-3-5-23(18)16-24/h2-16,25-28H,1H3,(H,32,33)(H,34,35).
What are the key properties of 4-[3-acetyl-2-(4-carboxyphenyl)-4-naphthalen-2-ylcyclobutyl]benzoic acid?
4-[3-acetyl-2-(4-carboxyphenyl)-4-naphthalen-2-ylcyclobutyl]benzoic acid has a molecular weight of 464.52 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-acetyl-2-(4-carboxyphenyl)-4-naphthalen-2-ylcyclobutyl]benzoic acid is sourced from PubChem (CID 155210202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).