4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid;hydrochloride

C30H38ClNO3 — CID 11598466

IUPAC4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid;hydrochloride
SMILESCCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2CCCO)cc1C(C)(C)C.Cl
InChIInChI=1S/C30H37NO3.ClH/c1-6-31(7-2)28-17-16-25(20-27(28)30(3,4)5)26-19-24(15-12-22(26)9-8-18-32)21-10-13-23(14-11-21)29(33)34;/h10-17,19-20,32H,6-9,18H2,1-5H3,(H,33,34);1H
InChIKeyXPDSFZHGFFIXFG-UHFFFAOYSA-N
MW496.09 g/mol
LogP7.21
Rot. Bonds9

About 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid;hydrochloride

4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid;hydrochloride (PubChem CID 11598466) has the molecular formula C30H38ClNO3 and a molecular weight of 496.09 g/mol. Its IUPAC name is 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid;hydrochloride
PubChem CID11598466
Molecular FormulaC30H38ClNO3
Molecular Weight496.09 g/mol
Exact Mass495.25
IUPAC Name4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid;hydrochloride
SMILESCCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2CCCO)cc1C(C)(C)C.Cl
InChIInChI=1S/C30H37NO3.ClH/c1-6-31(7-2)28-17-16-25(20-27(28)30(3,4)5)26-19-24(15-12-22(26)9-8-18-32)21-10-13-23(14-11-21)29(33)34;/h10-17,19-20,32H,6-9,18H2,1-5H3,(H,33,34);1H
InChIKeyXPDSFZHGFFIXFG-UHFFFAOYSA-N
XLogP7.21
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.09
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid;hydrochloride 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-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid;hydrochloride (CID 11598466) is 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid;hydrochloride is CCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2CCCO)cc1C(C)(C)C.Cl.
What is the InChIKey of 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid;hydrochloride?
The InChIKey is XPDSFZHGFFIXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO3.ClH/c1-6-31(7-2)28-17-16-25(20-27(28)30(3,4)5)26-19-24(15-12-22(26)9-8-18-32)21-10-13-23(14-11-21)29(33)34;/h10-17,19-20,32H,6-9,18H2,1-5H3,(H,33,34);1H.
What are the key properties of 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid;hydrochloride?
4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid;hydrochloride has a molecular weight of 496.09 g/mol, XLogP of 7.21, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid;hydrochloride is sourced from PubChem (CID 11598466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).