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

C31H37NO4 — CID 11504066

IUPAC4-[3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-4-(4-hydroxybutoxy)phenyl]benzoic acid
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCCO)ccc1N1CCCC1
InChIInChI=1S/C31H37NO4/c1-31(2,3)27-21-25(12-14-28(27)32-16-4-5-17-32)26-20-24(13-15-29(26)36-19-7-6-18-33)22-8-10-23(11-9-22)30(34)35/h8-15,20-21,33H,4-7,16-19H2,1-3H3,(H,34,35)
InChIKeyRNSFAMNEIAFEFD-UHFFFAOYSA-N
MW487.64 g/mol
LogP6.77
Rot. Bonds9

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

4-[3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-4-(4-hydroxybutoxy)phenyl]benzoic acid (PubChem CID 11504066) has the molecular formula C31H37NO4 and a molecular weight of 487.64 g/mol. Its IUPAC name is 4-[3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-4-(4-hydroxybutoxy)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-4-(4-hydroxybutoxy)phenyl]benzoic acid
PubChem CID11504066
Molecular FormulaC31H37NO4
Molecular Weight487.64 g/mol
Exact Mass487.27
IUPAC Name4-[3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-4-(4-hydroxybutoxy)phenyl]benzoic acid
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCCO)ccc1N1CCCC1
InChIInChI=1S/C31H37NO4/c1-31(2,3)27-21-25(12-14-28(27)32-16-4-5-17-32)26-20-24(13-15-29(26)36-19-7-6-18-33)22-8-10-23(11-9-22)30(34)35/h8-15,20-21,33H,4-7,16-19H2,1-3H3,(H,34,35)
InChIKeyRNSFAMNEIAFEFD-UHFFFAOYSA-N
XLogP6.77
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 56.77
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-(4-hydroxybutoxy)phenyl]benzoic acid?
The IUPAC name of 4-[3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-4-(4-hydroxybutoxy)phenyl]benzoic acid (CID 11504066) is 4-[3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-4-(4-hydroxybutoxy)phenyl]benzoic acid.
What is the SMILES notation for 4-[3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-4-(4-hydroxybutoxy)phenyl]benzoic acid?
The canonical SMILES for 4-[3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-4-(4-hydroxybutoxy)phenyl]benzoic acid is CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCCO)ccc1N1CCCC1.
What is the InChIKey of 4-[3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-4-(4-hydroxybutoxy)phenyl]benzoic acid?
The InChIKey is RNSFAMNEIAFEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO4/c1-31(2,3)27-21-25(12-14-28(27)32-16-4-5-17-32)26-20-24(13-15-29(26)36-19-7-6-18-33)22-8-10-23(11-9-22)30(34)35/h8-15,20-21,33H,4-7,16-19H2,1-3H3,(H,34,35).
What are the key properties of 4-[3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-4-(4-hydroxybutoxy)phenyl]benzoic acid?
4-[3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-4-(4-hydroxybutoxy)phenyl]benzoic acid has a molecular weight of 487.64 g/mol, XLogP of 6.77, 9 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-(4-hydroxybutoxy)phenyl]benzoic acid is sourced from PubChem (CID 11504066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).