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

C29H26O3 — CID 67594552

IUPAC2-[(E)-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=C/c4ccccc4C(=O)O)ccc32)cc1
InChIInChI=1S/C29H26O3/c1-19-8-10-21(11-9-19)23-16-17-29(2,3)26-18-22(12-14-25(23)26)27(30)15-13-20-6-4-5-7-24(20)28(31)32/h4-16,18H,17H2,1-3H3,(H,31,32)/b15-13+
InChIKeyCSCQHXPBWWFCPK-FYWRMAATSA-N
MW422.52 g/mol
LogP6.70
Rot. Bonds5

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

2-[(E)-3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid (PubChem CID 67594552) has the molecular formula C29H26O3 and a molecular weight of 422.52 g/mol. Its IUPAC name is 2-[(E)-3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid
PubChem CID67594552
Molecular FormulaC29H26O3
Molecular Weight422.52 g/mol
Exact Mass422.19
IUPAC Name2-[(E)-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=C/c4ccccc4C(=O)O)ccc32)cc1
InChIInChI=1S/C29H26O3/c1-19-8-10-21(11-9-19)23-16-17-29(2,3)26-18-22(12-14-25(23)26)27(30)15-13-20-6-4-5-7-24(20)28(31)32/h4-16,18H,17H2,1-3H3,(H,31,32)/b15-13+
InChIKeyCSCQHXPBWWFCPK-FYWRMAATSA-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

2-[3-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid
CID 70347469
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
2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethenyl benzoate
CID 67553733
2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]benzoyl chloride
CID 154379955
4-[(E)-3-[8-ethyl-8-methyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-iminoprop-1-enyl]-3-fluorobenzoic acid
CID 143077617
4-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]oxybenzoic acid
CID 22323786
1-[5-[4-(aminomethyl)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]ethanone
CID 150373620
(E)-3-(2-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564974
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 139632954
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-[(E)-3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 2-[(E)-3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid (CID 67594552) is 2-[(E)-3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 2-[(E)-3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 2-[(E)-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=C/c4ccccc4C(=O)O)ccc32)cc1.
What is the InChIKey of 2-[(E)-3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is CSCQHXPBWWFCPK-FYWRMAATSA-N. The full InChI is InChI=1S/C29H26O3/c1-19-8-10-21(11-9-19)23-16-17-29(2,3)26-18-22(12-14-25(23)26)27(30)15-13-20-6-4-5-7-24(20)28(31)32/h4-16,18H,17H2,1-3H3,(H,31,32)/b15-13+.
What are the key properties of 2-[(E)-3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid?
2-[(E)-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 2-[(E)-3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 67594552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).