2-[3-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid

C28H24O3 — CID 70347469

IUPAC2-[3-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid
SMILESCC1(C)CC=C(c2ccccc2)c2ccc(C(=O)C=Cc3ccccc3C(=O)O)cc21
InChIInChI=1S/C28H24O3/c1-28(2)17-16-22(19-8-4-3-5-9-19)24-14-12-21(18-25(24)28)26(29)15-13-20-10-6-7-11-23(20)27(30)31/h3-16,18H,17H2,1-2H3,(H,30,31)
InChIKeyBTWNYKXIKJLFIG-UHFFFAOYSA-N
MW408.50 g/mol
LogP6.39
Rot. Bonds5

About 2-[3-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid

2-[3-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid (PubChem CID 70347469) has the molecular formula C28H24O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[3-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-[3-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid
PubChem CID70347469
Molecular FormulaC28H24O3
Molecular Weight408.50 g/mol
Exact Mass408.17
IUPAC Name2-[3-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid
SMILESCC1(C)CC=C(c2ccccc2)c2ccc(C(=O)C=Cc3ccccc3C(=O)O)cc21
InChIInChI=1S/C28H24O3/c1-28(2)17-16-22(19-8-4-3-5-9-19)24-14-12-21(18-25(24)28)26(29)15-13-20-10-6-7-11-23(20)27(30)31/h3-16,18H,17H2,1-2H3,(H,30,31)
InChIKeyBTWNYKXIKJLFIG-UHFFFAOYSA-N
XLogP6.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid
CID 67594552
1-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-phenylprop-2-en-1-one
CID 140992150
4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid
CID 54296652
4-[3-(8,8-dimethyl-5-thiophen-2-yl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid
CID 54528150
4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid
CID 177372379
4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoyl]benzoic acid
CID 15485314
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 139632954
2-[3-(4-cyclohexylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 4749941
(E)-1-(3,4-dimethoxyphenyl)-3-(2-phenylphenyl)prop-2-en-1-one
CID 175745581
4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-methylbenzoic acid
CID 69195071
2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethenyl benzoate
CID 67553733
4-[1-[5,5-dimethyl-8-(3-methylphenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid
CID 70148737

Frequently Asked Questions

What is the IUPAC name of 2-[3-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 2-[3-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid (CID 70347469) is 2-[3-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 2-[3-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 2-[3-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid is CC1(C)CC=C(c2ccccc2)c2ccc(C(=O)C=Cc3ccccc3C(=O)O)cc21.
What is the InChIKey of 2-[3-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is BTWNYKXIKJLFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O3/c1-28(2)17-16-22(19-8-4-3-5-9-19)24-14-12-21(18-25(24)28)26(29)15-13-20-10-6-7-11-23(20)27(30)31/h3-16,18H,17H2,1-2H3,(H,30,31).
What are the key properties of 2-[3-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid?
2-[3-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 408.50 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 70347469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).