4-[3-[4-(diethylamino)-3,5-di(propan-2-yl)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid

C32H41NO4 — CID 11569657

IUPAC4-[3-[4-(diethylamino)-3,5-di(propan-2-yl)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid
SMILESCCN(CC)c1c(C(C)C)cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCO)cc1C(C)C
InChIInChI=1S/C32H41NO4/c1-7-33(8-2)31-27(21(3)4)19-26(20-28(31)22(5)6)29-18-25(14-15-30(29)37-17-9-16-34)23-10-12-24(13-11-23)32(35)36/h10-15,18-22,34H,7-9,16-17H2,1-6H3,(H,35,36)
InChIKeyDYGHHKYSPDSAKB-UHFFFAOYSA-N
MW503.68 g/mol
LogP7.57
Rot. Bonds12

About 4-[3-[4-(diethylamino)-3,5-di(propan-2-yl)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid

4-[3-[4-(diethylamino)-3,5-di(propan-2-yl)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid (PubChem CID 11569657) has the molecular formula C32H41NO4 and a molecular weight of 503.68 g/mol. Its IUPAC name is 4-[3-[4-(diethylamino)-3,5-di(propan-2-yl)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-(diethylamino)-3,5-di(propan-2-yl)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid
PubChem CID11569657
Molecular FormulaC32H41NO4
Molecular Weight503.68 g/mol
Exact Mass503.30
IUPAC Name4-[3-[4-(diethylamino)-3,5-di(propan-2-yl)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid
SMILESCCN(CC)c1c(C(C)C)cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCO)cc1C(C)C
InChIInChI=1S/C32H41NO4/c1-7-33(8-2)31-27(21(3)4)19-26(20-28(31)22(5)6)29-18-25(14-15-30(29)37-17-9-16-34)23-10-12-24(13-11-23)32(35)36/h10-15,18-22,34H,7-9,16-17H2,1-6H3,(H,35,36)
InChIKeyDYGHHKYSPDSAKB-UHFFFAOYSA-N
XLogP7.57
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.68
LogP ≤ 57.57
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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Related Compounds

4-[3-[4-(diethylamino)-3-ethylphenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid
CID 11546547
4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid
CID 11605566
4-[4-(4-carboxyphenyl)-2,5-diethoxyphenyl]benzoic acid
CID 122385640
[4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate
CID 66671789
3-(4-fluorophenyl)-4-propoxybenzoic acid
CID 134391719
4-[3-cyano-4-(8-methyldecoxy)phenyl]benzoic acid
CID 139681091
4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941
4-(3-amino-4-octoxyphenyl)benzoic acid
CID 22131860
4-ethoxy-3-(4-methoxyphenyl)benzoic acid
CID 110282209
ethyl 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-oxobutoxy)phenyl]benzoate
CID 87099923
4-[6-(diethylamino)-3-pyridinyl]benzoic acid
CID 82123769

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(diethylamino)-3,5-di(propan-2-yl)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid?
The IUPAC name of 4-[3-[4-(diethylamino)-3,5-di(propan-2-yl)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid (CID 11569657) is 4-[3-[4-(diethylamino)-3,5-di(propan-2-yl)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-(diethylamino)-3,5-di(propan-2-yl)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid?
The canonical SMILES for 4-[3-[4-(diethylamino)-3,5-di(propan-2-yl)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid is CCN(CC)c1c(C(C)C)cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCO)cc1C(C)C.
What is the InChIKey of 4-[3-[4-(diethylamino)-3,5-di(propan-2-yl)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid?
The InChIKey is DYGHHKYSPDSAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41NO4/c1-7-33(8-2)31-27(21(3)4)19-26(20-28(31)22(5)6)29-18-25(14-15-30(29)37-17-9-16-34)23-10-12-24(13-11-23)32(35)36/h10-15,18-22,34H,7-9,16-17H2,1-6H3,(H,35,36).
What are the key properties of 4-[3-[4-(diethylamino)-3,5-di(propan-2-yl)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid?
4-[3-[4-(diethylamino)-3,5-di(propan-2-yl)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid has a molecular weight of 503.68 g/mol, XLogP of 7.57, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(diethylamino)-3,5-di(propan-2-yl)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid is sourced from PubChem (CID 11569657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).