4-[4-[3-[2-(4-carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenyl]benzoic acid

C29H21ClF3NO5 — CID 46940108

IUPAC4-[4-[3-[2-(4-carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenyl]benzoic acid
SMILESCC(c1ccc(-c2ccc(C(=O)O)cc2)cc1Cl)C(O)(c1ccnc(-c2ccc(C(=O)O)cc2)c1)C(F)(F)F
InChIInChI=1S/C29H21ClF3NO5/c1-16(23-11-10-21(14-24(23)30)17-2-6-19(7-3-17)26(35)36)28(39,29(31,32)33)22-12-13-34-25(15-22)18-4-8-20(9-5-18)27(37)38/h2-16,39H,1H3,(H,35,36)(H,37,38)
InChIKeyYOISUNBXJCDGCI-UHFFFAOYSA-N
MW555.94 g/mol
LogP7.02
Rot. Bonds7

About 4-[4-[3-[2-(4-carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenyl]benzoic acid

4-[4-[3-[2-(4-carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenyl]benzoic acid (PubChem CID 46940108) has the molecular formula C29H21ClF3NO5 and a molecular weight of 555.94 g/mol. Its IUPAC name is 4-[4-[3-[2-(4-carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-[2-(4-carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenyl]benzoic acid
PubChem CID46940108
Molecular FormulaC29H21ClF3NO5
Molecular Weight555.94 g/mol
Exact Mass555.11
IUPAC Name4-[4-[3-[2-(4-carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenyl]benzoic acid
SMILESCC(c1ccc(-c2ccc(C(=O)O)cc2)cc1Cl)C(O)(c1ccnc(-c2ccc(C(=O)O)cc2)c1)C(F)(F)F
InChIInChI=1S/C29H21ClF3NO5/c1-16(23-11-10-21(14-24(23)30)17-2-6-19(7-3-17)26(35)36)28(39,29(31,32)33)22-12-13-34-25(15-22)18-4-8-20(9-5-18)27(37)38/h2-16,39H,1H3,(H,35,36)(H,37,38)
InChIKeyYOISUNBXJCDGCI-UHFFFAOYSA-N
XLogP7.02
TPSA107.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.94
LogP ≤ 57.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-(4-carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenyl]benzoic acid?
The IUPAC name of 4-[4-[3-[2-(4-carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenyl]benzoic acid (CID 46940108) is 4-[4-[3-[2-(4-carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenyl]benzoic acid.
What is the SMILES notation for 4-[4-[3-[2-(4-carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenyl]benzoic acid?
The canonical SMILES for 4-[4-[3-[2-(4-carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenyl]benzoic acid is CC(c1ccc(-c2ccc(C(=O)O)cc2)cc1Cl)C(O)(c1ccnc(-c2ccc(C(=O)O)cc2)c1)C(F)(F)F.
What is the InChIKey of 4-[4-[3-[2-(4-carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenyl]benzoic acid?
The InChIKey is YOISUNBXJCDGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF3NO5/c1-16(23-11-10-21(14-24(23)30)17-2-6-19(7-3-17)26(35)36)28(39,29(31,32)33)22-12-13-34-25(15-22)18-4-8-20(9-5-18)27(37)38/h2-16,39H,1H3,(H,35,36)(H,37,38).
What are the key properties of 4-[4-[3-[2-(4-carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenyl]benzoic acid?
4-[4-[3-[2-(4-carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenyl]benzoic acid has a molecular weight of 555.94 g/mol, XLogP of 7.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[2-(4-carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenyl]benzoic acid is sourced from PubChem (CID 46940108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).