4-[4-[3-[4-(4-carboxyoxyphenyl)-2-chlorophenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid

C29H21ClF3NO6 — CID 90214678

IUPAC4-[4-[3-[4-(4-carboxyoxyphenyl)-2-chlorophenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid
SMILESCC(c1ccc(-c2ccc(OC(=O)O)cc2)cc1Cl)C(O)(c1ccnc(-c2ccc(C(=O)O)cc2)c1)C(F)(F)F
InChIInChI=1S/C29H21ClF3NO6/c1-16(23-11-8-20(14-24(23)30)17-6-9-22(10-7-17)40-27(37)38)28(39,29(31,32)33)21-12-13-34-25(15-21)18-2-4-19(5-3-18)26(35)36/h2-16,39H,1H3,(H,35,36)(H,37,38)
InChIKeyHOLCXMQYEYZNAV-UHFFFAOYSA-N
MW571.94 g/mol
LogP7.38
Rot. Bonds7

About 4-[4-[3-[4-(4-carboxyoxyphenyl)-2-chlorophenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid

4-[4-[3-[4-(4-carboxyoxyphenyl)-2-chlorophenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid (PubChem CID 90214678) has the molecular formula C29H21ClF3NO6 and a molecular weight of 571.94 g/mol. Its IUPAC name is 4-[4-[3-[4-(4-carboxyoxyphenyl)-2-chlorophenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-[4-(4-carboxyoxyphenyl)-2-chlorophenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid
PubChem CID90214678
Molecular FormulaC29H21ClF3NO6
Molecular Weight571.94 g/mol
Exact Mass571.10
IUPAC Name4-[4-[3-[4-(4-carboxyoxyphenyl)-2-chlorophenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid
SMILESCC(c1ccc(-c2ccc(OC(=O)O)cc2)cc1Cl)C(O)(c1ccnc(-c2ccc(C(=O)O)cc2)c1)C(F)(F)F
InChIInChI=1S/C29H21ClF3NO6/c1-16(23-11-8-20(14-24(23)30)17-6-9-22(10-7-17)40-27(37)38)28(39,29(31,32)33)21-12-13-34-25(15-21)18-2-4-19(5-3-18)26(35)36/h2-16,39H,1H3,(H,35,36)(H,37,38)
InChIKeyHOLCXMQYEYZNAV-UHFFFAOYSA-N
XLogP7.38
TPSA116.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.94
LogP ≤ 57.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-(4-carboxyoxyphenyl)-2-chlorophenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[4-[3-[4-(4-carboxyoxyphenyl)-2-chlorophenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid (CID 90214678) is 4-[4-[3-[4-(4-carboxyoxyphenyl)-2-chlorophenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[4-[3-[4-(4-carboxyoxyphenyl)-2-chlorophenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[4-[3-[4-(4-carboxyoxyphenyl)-2-chlorophenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid is CC(c1ccc(-c2ccc(OC(=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-[4-(4-carboxyoxyphenyl)-2-chlorophenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid?
The InChIKey is HOLCXMQYEYZNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF3NO6/c1-16(23-11-8-20(14-24(23)30)17-6-9-22(10-7-17)40-27(37)38)28(39,29(31,32)33)21-12-13-34-25(15-21)18-2-4-19(5-3-18)26(35)36/h2-16,39H,1H3,(H,35,36)(H,37,38).
What are the key properties of 4-[4-[3-[4-(4-carboxyoxyphenyl)-2-chlorophenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid?
4-[4-[3-[4-(4-carboxyoxyphenyl)-2-chlorophenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid has a molecular weight of 571.94 g/mol, XLogP of 7.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[4-(4-carboxyoxyphenyl)-2-chlorophenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 90214678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).