4-[(E)-3-[4-(dimethylamino)-3-(2,2-dimethylpropyl)-5-phenylphenyl]-3-hydroxyprop-1-enyl]benzoic acid

C29H33NO3 — CID 67020600

IUPAC4-[(E)-3-[4-(dimethylamino)-3-(2,2-dimethylpropyl)-5-phenylphenyl]-3-hydroxyprop-1-enyl]benzoic acid
SMILESCN(C)c1c(CC(C)(C)C)cc(C(O)/C=C/c2ccc(C(=O)O)cc2)cc1-c1ccccc1
InChIInChI=1S/C29H33NO3/c1-29(2,3)19-24-17-23(18-25(27(24)30(4)5)21-9-7-6-8-10-21)26(31)16-13-20-11-14-22(15-12-20)28(32)33/h6-18,26,31H,19H2,1-5H3,(H,32,33)/b16-13+
InChIKeyWCZIQSXLUSXVHX-DTQAZKPQSA-N
MW443.59 g/mol
LogP6.45
Rot. Bonds7

About 4-[(E)-3-[4-(dimethylamino)-3-(2,2-dimethylpropyl)-5-phenylphenyl]-3-hydroxyprop-1-enyl]benzoic acid

4-[(E)-3-[4-(dimethylamino)-3-(2,2-dimethylpropyl)-5-phenylphenyl]-3-hydroxyprop-1-enyl]benzoic acid (PubChem CID 67020600) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is 4-[(E)-3-[4-(dimethylamino)-3-(2,2-dimethylpropyl)-5-phenylphenyl]-3-hydroxyprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[4-(dimethylamino)-3-(2,2-dimethylpropyl)-5-phenylphenyl]-3-hydroxyprop-1-enyl]benzoic acid
PubChem CID67020600
Molecular FormulaC29H33NO3
Molecular Weight443.59 g/mol
Exact Mass443.25
IUPAC Name4-[(E)-3-[4-(dimethylamino)-3-(2,2-dimethylpropyl)-5-phenylphenyl]-3-hydroxyprop-1-enyl]benzoic acid
SMILESCN(C)c1c(CC(C)(C)C)cc(C(O)/C=C/c2ccc(C(=O)O)cc2)cc1-c1ccccc1
InChIInChI=1S/C29H33NO3/c1-29(2,3)19-24-17-23(18-25(27(24)30(4)5)21-9-7-6-8-10-21)26(31)16-13-20-11-14-22(15-12-20)28(32)33/h6-18,26,31H,19H2,1-5H3,(H,32,33)/b16-13+
InChIKeyWCZIQSXLUSXVHX-DTQAZKPQSA-N
XLogP6.45
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-(dimethylamino)-3-(2,2-dimethylpropyl)-5-phenylphenyl]-3-hydroxyprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-[4-(dimethylamino)-3-(2,2-dimethylpropyl)-5-phenylphenyl]-3-hydroxyprop-1-enyl]benzoic acid (CID 67020600) is 4-[(E)-3-[4-(dimethylamino)-3-(2,2-dimethylpropyl)-5-phenylphenyl]-3-hydroxyprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-[4-(dimethylamino)-3-(2,2-dimethylpropyl)-5-phenylphenyl]-3-hydroxyprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-[4-(dimethylamino)-3-(2,2-dimethylpropyl)-5-phenylphenyl]-3-hydroxyprop-1-enyl]benzoic acid is CN(C)c1c(CC(C)(C)C)cc(C(O)/C=C/c2ccc(C(=O)O)cc2)cc1-c1ccccc1.
What is the InChIKey of 4-[(E)-3-[4-(dimethylamino)-3-(2,2-dimethylpropyl)-5-phenylphenyl]-3-hydroxyprop-1-enyl]benzoic acid?
The InChIKey is WCZIQSXLUSXVHX-DTQAZKPQSA-N. The full InChI is InChI=1S/C29H33NO3/c1-29(2,3)19-24-17-23(18-25(27(24)30(4)5)21-9-7-6-8-10-21)26(31)16-13-20-11-14-22(15-12-20)28(32)33/h6-18,26,31H,19H2,1-5H3,(H,32,33)/b16-13+.
What are the key properties of 4-[(E)-3-[4-(dimethylamino)-3-(2,2-dimethylpropyl)-5-phenylphenyl]-3-hydroxyprop-1-enyl]benzoic acid?
4-[(E)-3-[4-(dimethylamino)-3-(2,2-dimethylpropyl)-5-phenylphenyl]-3-hydroxyprop-1-enyl]benzoic acid has a molecular weight of 443.59 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-(dimethylamino)-3-(2,2-dimethylpropyl)-5-phenylphenyl]-3-hydroxyprop-1-enyl]benzoic acid is sourced from PubChem (CID 67020600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).