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

C35H40O3 — CID 69293911

IUPAC4-[(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
SMILESCc1ccc(C(C)(C)Cc2cc(C(=O)/C=C/c3ccc(C(=O)O)cc3)cc3c2C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C35H40O3/c1-23-8-15-28(16-9-23)35(6,7)22-27-20-26(21-29-31(27)34(4,5)19-18-33(29,2)3)30(36)17-12-24-10-13-25(14-11-24)32(37)38/h8-17,20-21H,18-19,22H2,1-7H3,(H,37,38)/b17-12+
InChIKeyZSUGAUASPUHXGR-SFQUDFHCSA-N
MW508.70 g/mol
LogP8.46
Rot. Bonds7

About 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

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 (PubChem CID 69293911) has the molecular formula C35H40O3 and a molecular weight of 508.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID69293911
Molecular FormulaC35H40O3
Molecular Weight508.70 g/mol
Exact Mass508.30
IUPAC Name4-[(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
SMILESCc1ccc(C(C)(C)Cc2cc(C(=O)/C=C/c3ccc(C(=O)O)cc3)cc3c2C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C35H40O3/c1-23-8-15-28(16-9-23)35(6,7)22-27-20-26(21-29-31(27)34(4,5)19-18-33(29,2)3)30(36)17-12-24-10-13-25(14-11-24)32(37)38/h8-17,20-21H,18-19,22H2,1-7H3,(H,37,38)/b17-12+
InChIKeyZSUGAUASPUHXGR-SFQUDFHCSA-N
XLogP8.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.70
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(C)(C)Cc2cc(C(=O)/C=C/c3ccc(C(=O)O)cc3)cc3c2C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is ZSUGAUASPUHXGR-SFQUDFHCSA-N. The full InChI is InChI=1S/C35H40O3/c1-23-8-15-28(16-9-23)35(6,7)22-27-20-26(21-29-31(27)34(4,5)19-18-33(29,2)3)30(36)17-12-24-10-13-25(14-11-24)32(37)38/h8-17,20-21H,18-19,22H2,1-7H3,(H,37,38)/b17-12+.
What are the key properties of 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?
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 has a molecular weight of 508.70 g/mol, XLogP of 8.46, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69293911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).