4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid

C29H26O3 — CID 54296652

IUPAC4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid
SMILESCc1ccc(C2=CCC(C)(C)c3cc(C(=O)C=Cc4ccc(C(=O)O)cc4)ccc32)cc1
InChIInChI=1S/C29H26O3/c1-19-4-9-21(10-5-19)24-16-17-29(2,3)26-18-23(13-14-25(24)26)27(30)15-8-20-6-11-22(12-7-20)28(31)32/h4-16,18H,17H2,1-3H3,(H,31,32)
InChIKeySBFXPLUUMAMXFA-UHFFFAOYSA-N
MW422.52 g/mol
LogP6.70
Rot. Bonds5

About 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid

4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid (PubChem CID 54296652) has the molecular formula C29H26O3 and a molecular weight of 422.52 g/mol. Its IUPAC name is 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid
PubChem CID54296652
Molecular FormulaC29H26O3
Molecular Weight422.52 g/mol
Exact Mass422.19
IUPAC Name4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid
SMILESCc1ccc(C2=CCC(C)(C)c3cc(C(=O)C=Cc4ccc(C(=O)O)cc4)ccc32)cc1
InChIInChI=1S/C29H26O3/c1-19-4-9-21(10-5-19)24-16-17-29(2,3)26-18-23(13-14-25(24)26)27(30)15-8-20-6-11-22(12-7-20)28(31)32/h4-16,18H,17H2,1-3H3,(H,31,32)
InChIKeySBFXPLUUMAMXFA-UHFFFAOYSA-N
XLogP6.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 56.70
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

1-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-phenylprop-2-en-1-one
CID 140992150
2-[(E)-3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid
CID 67594552
4-[3-(8,8-dimethyl-5-thiophen-2-yl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid
CID 54528150
2-[3-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid
CID 70347469
(E)-3-[4-[[5-(4-tert-butylphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]phenyl]prop-2-enoic acid
CID 10346430
4-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]oxybenzoic acid
CID 22323786
4-[(E)-3-oxo-3-[5,5,8,8-tetramethyl-4-[2-methyl-2-(4-methylphenyl)propyl]-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid
CID 69293911
2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethenyl benzoate
CID 67553733
4-[2-(4-methylphenyl)ethenyl]benzoic acid
CID 617184
(Z)-3-(4-methylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12643319
(E)-1,3-bis(4-methylphenyl)prop-2-en-1-one;diiodovanadium
CID 161393105
1-[5-[4-(aminomethyl)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]ethanone
CID 150373620

Frequently Asked Questions

What is the IUPAC name of 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid (CID 54296652) is 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid is Cc1ccc(C2=CCC(C)(C)c3cc(C(=O)C=Cc4ccc(C(=O)O)cc4)ccc32)cc1.
What is the InChIKey of 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is SBFXPLUUMAMXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O3/c1-19-4-9-21(10-5-19)24-16-17-29(2,3)26-18-23(13-14-25(24)26)27(30)15-8-20-6-11-22(12-7-20)28(31)32/h4-16,18H,17H2,1-3H3,(H,31,32).
What are the key properties of 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid?
4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 422.52 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 54296652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).