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

C28H33NO4 — CID 11510627

IUPAC4-[3-[4-(diethylamino)-3-ethylphenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid
SMILESCCc1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCO)ccc1N(CC)CC
InChIInChI=1S/C28H33NO4/c1-4-20-18-24(12-14-26(20)29(5-2)6-3)25-19-23(13-15-27(25)33-17-7-16-30)21-8-10-22(11-9-21)28(31)32/h8-15,18-19,30H,4-7,16-17H2,1-3H3,(H,31,32)
InChIKeyBQUVDAXXESUSBC-UHFFFAOYSA-N
MW447.58 g/mol
LogP5.89
Rot. Bonds11

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

4-[3-[4-(diethylamino)-3-ethylphenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid (PubChem CID 11510627) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is 4-[3-[4-(diethylamino)-3-ethylphenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-(diethylamino)-3-ethylphenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid
PubChem CID11510627
Molecular FormulaC28H33NO4
Molecular Weight447.58 g/mol
Exact Mass447.24
IUPAC Name4-[3-[4-(diethylamino)-3-ethylphenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid
SMILESCCc1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCO)ccc1N(CC)CC
InChIInChI=1S/C28H33NO4/c1-4-20-18-24(12-14-26(20)29(5-2)6-3)25-19-23(13-15-27(25)33-17-7-16-30)21-8-10-22(11-9-21)28(31)32/h8-15,18-19,30H,4-7,16-17H2,1-3H3,(H,31,32)
InChIKeyBQUVDAXXESUSBC-UHFFFAOYSA-N
XLogP5.89
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.89
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-[4-(diethylamino)-3-ethylphenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid?
The IUPAC name of 4-[3-[4-(diethylamino)-3-ethylphenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid (CID 11510627) is 4-[3-[4-(diethylamino)-3-ethylphenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-(diethylamino)-3-ethylphenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid?
The canonical SMILES for 4-[3-[4-(diethylamino)-3-ethylphenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid is CCc1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCO)ccc1N(CC)CC.
What is the InChIKey of 4-[3-[4-(diethylamino)-3-ethylphenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid?
The InChIKey is BQUVDAXXESUSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO4/c1-4-20-18-24(12-14-26(20)29(5-2)6-3)25-19-23(13-15-27(25)33-17-7-16-30)21-8-10-22(11-9-21)28(31)32/h8-15,18-19,30H,4-7,16-17H2,1-3H3,(H,31,32).
What are the key properties of 4-[3-[4-(diethylamino)-3-ethylphenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid?
4-[3-[4-(diethylamino)-3-ethylphenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid has a molecular weight of 447.58 g/mol, XLogP of 5.89, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(diethylamino)-3-ethylphenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid is sourced from PubChem (CID 11510627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).