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

C30H37NO4 — CID 11518525

IUPAC4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid
SMILESCCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCO)cc1C(C)(C)C
InChIInChI=1S/C30H37NO4/c1-6-31(7-2)27-15-13-24(20-26(27)30(3,4)5)25-19-23(14-16-28(25)35-18-8-17-32)21-9-11-22(12-10-21)29(33)34/h9-16,19-20,32H,6-8,17-18H2,1-5H3,(H,33,34)
InChIKeyLFCLXIGIFPQKGO-UHFFFAOYSA-N
MW475.63 g/mol
LogP6.62
Rot. Bonds10

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

4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid (PubChem CID 11518525) has the molecular formula C30H37NO4 and a molecular weight of 475.63 g/mol. Its IUPAC name is 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid
PubChem CID11518525
Molecular FormulaC30H37NO4
Molecular Weight475.63 g/mol
Exact Mass475.27
IUPAC Name4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid
SMILESCCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCO)cc1C(C)(C)C
InChIInChI=1S/C30H37NO4/c1-6-31(7-2)27-15-13-24(20-26(27)30(3,4)5)25-19-23(14-16-28(25)35-18-8-17-32)21-9-11-22(12-10-21)29(33)34/h9-16,19-20,32H,6-8,17-18H2,1-5H3,(H,33,34)
InChIKeyLFCLXIGIFPQKGO-UHFFFAOYSA-N
XLogP6.62
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 56.62
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-(3-hydroxypropoxy)phenyl]benzoic acid?
The IUPAC name of 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid (CID 11518525) is 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid?
The canonical SMILES for 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid is CCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCO)cc1C(C)(C)C.
What is the InChIKey of 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid?
The InChIKey is LFCLXIGIFPQKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO4/c1-6-31(7-2)27-15-13-24(20-26(27)30(3,4)5)25-19-23(14-16-28(25)35-18-8-17-32)21-9-11-22(12-10-21)29(33)34/h9-16,19-20,32H,6-8,17-18H2,1-5H3,(H,33,34).
What are the key properties of 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid?
4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid has a molecular weight of 475.63 g/mol, XLogP of 6.62, 10 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-(3-hydroxypropoxy)phenyl]benzoic acid is sourced from PubChem (CID 11518525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).