4-[3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-4-(3-hydroxypropoxy)phenyl]benzoic acid

C30H35NO4 — CID 11627002

IUPAC4-[3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-4-(3-hydroxypropoxy)phenyl]benzoic acid
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCO)ccc1N1CCCC1
InChIInChI=1S/C30H35NO4/c1-30(2,3)26-20-24(11-13-27(26)31-15-4-5-16-31)25-19-23(12-14-28(25)35-18-6-17-32)21-7-9-22(10-8-21)29(33)34/h7-14,19-20,32H,4-6,15-18H2,1-3H3,(H,33,34)
InChIKeyTZKPDARBQWSPHX-UHFFFAOYSA-N
MW473.61 g/mol
LogP6.38
Rot. Bonds8

About 4-[3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-4-(3-hydroxypropoxy)phenyl]benzoic acid

4-[3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-4-(3-hydroxypropoxy)phenyl]benzoic acid (PubChem CID 11627002) has the molecular formula C30H35NO4 and a molecular weight of 473.61 g/mol. Its IUPAC name is 4-[3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-4-(3-hydroxypropoxy)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-4-(3-hydroxypropoxy)phenyl]benzoic acid
PubChem CID11627002
Molecular FormulaC30H35NO4
Molecular Weight473.61 g/mol
Exact Mass473.26
IUPAC Name4-[3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-4-(3-hydroxypropoxy)phenyl]benzoic acid
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCO)ccc1N1CCCC1
InChIInChI=1S/C30H35NO4/c1-30(2,3)26-20-24(11-13-27(26)31-15-4-5-16-31)25-19-23(12-14-28(25)35-18-6-17-32)21-7-9-22(10-8-21)29(33)34/h7-14,19-20,32H,4-6,15-18H2,1-3H3,(H,33,34)
InChIKeyTZKPDARBQWSPHX-UHFFFAOYSA-N
XLogP6.38
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-4-(3-hydroxypropoxy)phenyl]benzoic acid?
The IUPAC name of 4-[3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-4-(3-hydroxypropoxy)phenyl]benzoic acid (CID 11627002) is 4-[3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-4-(3-hydroxypropoxy)phenyl]benzoic acid.
What is the SMILES notation for 4-[3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-4-(3-hydroxypropoxy)phenyl]benzoic acid?
The canonical SMILES for 4-[3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-4-(3-hydroxypropoxy)phenyl]benzoic acid is CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCO)ccc1N1CCCC1.
What is the InChIKey of 4-[3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-4-(3-hydroxypropoxy)phenyl]benzoic acid?
The InChIKey is TZKPDARBQWSPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO4/c1-30(2,3)26-20-24(11-13-27(26)31-15-4-5-16-31)25-19-23(12-14-28(25)35-18-6-17-32)21-7-9-22(10-8-21)29(33)34/h7-14,19-20,32H,4-6,15-18H2,1-3H3,(H,33,34).
What are the key properties of 4-[3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-4-(3-hydroxypropoxy)phenyl]benzoic acid?
4-[3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-4-(3-hydroxypropoxy)phenyl]benzoic acid has a molecular weight of 473.61 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-4-(3-hydroxypropoxy)phenyl]benzoic acid is sourced from PubChem (CID 11627002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).