4-[4-[3-[4-(3-chloro-2-methoxycarbonylphenyl)phenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid

C30H23ClF3NO5 — CID 66699143

IUPAC4-[4-[3-[4-(3-chloro-2-methoxycarbonylphenyl)phenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid
SMILESCOC(=O)c1c(Cl)cccc1-c1ccc(C(C)C(O)(c2ccnc(-c3ccc(C(=O)O)cc3)c2)C(F)(F)F)cc1
InChIInChI=1S/C30H23ClF3NO5/c1-17(18-6-8-19(9-7-18)23-4-3-5-24(31)26(23)28(38)40-2)29(39,30(32,33)34)22-14-15-35-25(16-22)20-10-12-21(13-11-20)27(36)37/h3-17,39H,1-2H3,(H,36,37)
InChIKeyMXZXGTHHTUHXER-UHFFFAOYSA-N
MW569.96 g/mol
LogP7.11
Rot. Bonds7

About 4-[4-[3-[4-(3-chloro-2-methoxycarbonylphenyl)phenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid

4-[4-[3-[4-(3-chloro-2-methoxycarbonylphenyl)phenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid (PubChem CID 66699143) has the molecular formula C30H23ClF3NO5 and a molecular weight of 569.96 g/mol. Its IUPAC name is 4-[4-[3-[4-(3-chloro-2-methoxycarbonylphenyl)phenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-[4-(3-chloro-2-methoxycarbonylphenyl)phenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid
PubChem CID66699143
Molecular FormulaC30H23ClF3NO5
Molecular Weight569.96 g/mol
Exact Mass569.12
IUPAC Name4-[4-[3-[4-(3-chloro-2-methoxycarbonylphenyl)phenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid
SMILESCOC(=O)c1c(Cl)cccc1-c1ccc(C(C)C(O)(c2ccnc(-c3ccc(C(=O)O)cc3)c2)C(F)(F)F)cc1
InChIInChI=1S/C30H23ClF3NO5/c1-17(18-6-8-19(9-7-18)23-4-3-5-24(31)26(23)28(38)40-2)29(39,30(32,33)34)22-14-15-35-25(16-22)20-10-12-21(13-11-20)27(36)37/h3-17,39H,1-2H3,(H,36,37)
InChIKeyMXZXGTHHTUHXER-UHFFFAOYSA-N
XLogP7.11
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.96
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[3-[4-(3-chloro-2-methoxycarbonylphenyl)phenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-(3-chloro-2-methoxycarbonylphenyl)phenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[4-[3-[4-(3-chloro-2-methoxycarbonylphenyl)phenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid (CID 66699143) is 4-[4-[3-[4-(3-chloro-2-methoxycarbonylphenyl)phenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[4-[3-[4-(3-chloro-2-methoxycarbonylphenyl)phenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[4-[3-[4-(3-chloro-2-methoxycarbonylphenyl)phenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid is COC(=O)c1c(Cl)cccc1-c1ccc(C(C)C(O)(c2ccnc(-c3ccc(C(=O)O)cc3)c2)C(F)(F)F)cc1.
What is the InChIKey of 4-[4-[3-[4-(3-chloro-2-methoxycarbonylphenyl)phenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid?
The InChIKey is MXZXGTHHTUHXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClF3NO5/c1-17(18-6-8-19(9-7-18)23-4-3-5-24(31)26(23)28(38)40-2)29(39,30(32,33)34)22-14-15-35-25(16-22)20-10-12-21(13-11-20)27(36)37/h3-17,39H,1-2H3,(H,36,37).
What are the key properties of 4-[4-[3-[4-(3-chloro-2-methoxycarbonylphenyl)phenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid?
4-[4-[3-[4-(3-chloro-2-methoxycarbonylphenyl)phenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid has a molecular weight of 569.96 g/mol, XLogP of 7.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[4-(3-chloro-2-methoxycarbonylphenyl)phenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 66699143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).