4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-hydroxybutoxy)phenyl]benzoic acid

C31H39NO4 — CID 11554936

IUPAC4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-hydroxybutoxy)phenyl]benzoic acid
SMILESCCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCCO)cc1C(C)(C)C
InChIInChI=1S/C31H39NO4/c1-6-32(7-2)28-16-14-25(21-27(28)31(3,4)5)26-20-24(15-17-29(26)36-19-9-8-18-33)22-10-12-23(13-11-22)30(34)35/h10-17,20-21,33H,6-9,18-19H2,1-5H3,(H,34,35)
InChIKeyMFJSSFBKCJUROC-UHFFFAOYSA-N
MW489.66 g/mol
LogP7.01
Rot. Bonds11

About 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-hydroxybutoxy)phenyl]benzoic acid

4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-hydroxybutoxy)phenyl]benzoic acid (PubChem CID 11554936) has the molecular formula C31H39NO4 and a molecular weight of 489.66 g/mol. Its IUPAC name is 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-hydroxybutoxy)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-hydroxybutoxy)phenyl]benzoic acid
PubChem CID11554936
Molecular FormulaC31H39NO4
Molecular Weight489.66 g/mol
Exact Mass489.29
IUPAC Name4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-hydroxybutoxy)phenyl]benzoic acid
SMILESCCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCCO)cc1C(C)(C)C
InChIInChI=1S/C31H39NO4/c1-6-32(7-2)28-16-14-25(21-27(28)31(3,4)5)26-20-24(15-17-29(26)36-19-9-8-18-33)22-10-12-23(13-11-22)30(34)35/h10-17,20-21,33H,6-9,18-19H2,1-5H3,(H,34,35)
InChIKeyMFJSSFBKCJUROC-UHFFFAOYSA-N
XLogP7.01
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 57.01
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-(diethylamino)phenyl]-4-(4-hydroxybutoxy)phenyl]benzoic acid?
The IUPAC name of 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-hydroxybutoxy)phenyl]benzoic acid (CID 11554936) is 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-hydroxybutoxy)phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-hydroxybutoxy)phenyl]benzoic acid?
The canonical SMILES for 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-hydroxybutoxy)phenyl]benzoic acid is CCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCCO)cc1C(C)(C)C.
What is the InChIKey of 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-hydroxybutoxy)phenyl]benzoic acid?
The InChIKey is MFJSSFBKCJUROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO4/c1-6-32(7-2)28-16-14-25(21-27(28)31(3,4)5)26-20-24(15-17-29(26)36-19-9-8-18-33)22-10-12-23(13-11-22)30(34)35/h10-17,20-21,33H,6-9,18-19H2,1-5H3,(H,34,35).
What are the key properties of 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-hydroxybutoxy)phenyl]benzoic acid?
4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-hydroxybutoxy)phenyl]benzoic acid has a molecular weight of 489.66 g/mol, XLogP of 7.01, 11 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-(diethylamino)phenyl]-4-(4-hydroxybutoxy)phenyl]benzoic acid is sourced from PubChem (CID 11554936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).