4-[4-(4-hydroxybutoxy)-3-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]phenyl]benzoic acid

C28H28F3NO4 — CID 11569584

IUPAC4-[4-(4-hydroxybutoxy)-3-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(OCCCCO)c(-c3ccc(N4CCCC4)c(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C28H28F3NO4/c29-28(30,31)24-18-22(9-11-25(24)32-13-1-2-14-32)23-17-21(10-12-26(23)36-16-4-3-15-33)19-5-7-20(8-6-19)27(34)35/h5-12,17-18,33H,1-4,13-16H2,(H,34,35)
InChIKeyFCKTUZDSGYGGDB-UHFFFAOYSA-N
MW499.53 g/mol
LogP6.49
Rot. Bonds9

About 4-[4-(4-hydroxybutoxy)-3-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]phenyl]benzoic acid

4-[4-(4-hydroxybutoxy)-3-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]phenyl]benzoic acid (PubChem CID 11569584) has the molecular formula C28H28F3NO4 and a molecular weight of 499.53 g/mol. Its IUPAC name is 4-[4-(4-hydroxybutoxy)-3-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-hydroxybutoxy)-3-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]phenyl]benzoic acid
PubChem CID11569584
Molecular FormulaC28H28F3NO4
Molecular Weight499.53 g/mol
Exact Mass499.20
IUPAC Name4-[4-(4-hydroxybutoxy)-3-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(OCCCCO)c(-c3ccc(N4CCCC4)c(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C28H28F3NO4/c29-28(30,31)24-18-22(9-11-25(24)32-13-1-2-14-32)23-17-21(10-12-26(23)36-16-4-3-15-33)19-5-7-20(8-6-19)27(34)35/h5-12,17-18,33H,1-4,13-16H2,(H,34,35)
InChIKeyFCKTUZDSGYGGDB-UHFFFAOYSA-N
XLogP6.49
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 56.49
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

Trifarotene
CID 11518241
4-[3-(3-Tert-butyl-4-pyrrolidin-1-ylphenyl)-4-(4-hydroxybutoxy)phenyl]benzoic acid
CID 11504066
4-[3-[3-Tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid
CID 11518525
3''-Tert-butyl-4''-diethylamino-4'-(2-hydroxyethoxy)-[1,1';3',1'']terphenyl-4-carboxylic acid
CID 11547131
(3S)-3-[4-[[4-[[1-methyl-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 67087100
4''-Diethylamino-3''-ethyl-4'-(3-hydroxypropoxy)-[1,1';3',1'']terphenyl-4-carboxylic acid
CID 11510627
3''-Tert-butyl-4''-diethylamino-4'-(4-hydroxybutoxy)-[1,1';3',1'']terphenyl-4-carboxylic acid
CID 11554936
4-[3-(3-Tert-butyl-4-pyrrolidin-1-ylphenyl)-4-(3-hydroxypropoxy)phenyl]benzoic acid
CID 11627002
4-[3-[3-Tert-butyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid
CID 11634244
4-[3-[4-(Diethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid
CID 11718697
3-(3-(5-ethyl-4-oxo-2,3,4,5-tetrahydro-1H-cyclopenta[c]quinolin-8-yl)-4-(trifluoromethoxy)phenyl)acrylic acid
CID 16041242
3''-Tert-butyl-4''-ethylamino-4'-(3-hydroxypropoxy)-[1,1';3',1'']terphenyl-4-carboxylic acid
CID 11539622

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-hydroxybutoxy)-3-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-(4-hydroxybutoxy)-3-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]phenyl]benzoic acid (CID 11569584) is 4-[4-(4-hydroxybutoxy)-3-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-(4-hydroxybutoxy)-3-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-(4-hydroxybutoxy)-3-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(OCCCCO)c(-c3ccc(N4CCCC4)c(C(F)(F)F)c3)c2)cc1.
What is the InChIKey of 4-[4-(4-hydroxybutoxy)-3-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]phenyl]benzoic acid?
The InChIKey is FCKTUZDSGYGGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO4/c29-28(30,31)24-18-22(9-11-25(24)32-13-1-2-14-32)23-17-21(10-12-26(23)36-16-4-3-15-33)19-5-7-20(8-6-19)27(34)35/h5-12,17-18,33H,1-4,13-16H2,(H,34,35).
What are the key properties of 4-[4-(4-hydroxybutoxy)-3-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]phenyl]benzoic acid?
4-[4-(4-hydroxybutoxy)-3-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]phenyl]benzoic acid has a molecular weight of 499.53 g/mol, XLogP of 6.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-hydroxybutoxy)-3-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]phenyl]benzoic acid is sourced from PubChem (CID 11569584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).