5-(2,4-difluorophenyl)-2-hydroxybenzoic acid;5-(2,4-difluorophenyl)-2-hydroxybenzoyl chloride;5-(2,4-difluorophenyl)-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide

C46H27ClF9NO7 — CID 157295394

IUPAC5-(2,4-difluorophenyl)-2-hydroxybenzoic acid;5-(2,4-difluorophenyl)-2-hydroxybenzoyl chloride;5-(2,4-difluorophenyl)-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Cl)c1cc(-c2ccc(F)cc2F)ccc1O.O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-c2ccc(F)cc2F)ccc1O.O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O
InChIInChI=1S/C20H12F5NO2.C13H7ClF2O2.C13H8F2O3/c21-13-5-6-15(17(22)10-13)11-4-7-18(27)16(8-11)19(28)26-14-3-1-2-12(9-14)20(23,24)25;14-13(18)10-5-7(1-4-12(10)17)9-3-2-8(15)6-11(9)16;14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-10,27H,(H,26,28);1-6,17H;1-6,16H,(H,17,18)
InChIKeyBBHCKZFSDNBWLS-UHFFFAOYSA-N
MW912.16 g/mol
LogP12.36
Rot. Bonds7

About 5-(2,4-difluorophenyl)-2-hydroxybenzoic acid;5-(2,4-difluorophenyl)-2-hydroxybenzoyl chloride;5-(2,4-difluorophenyl)-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide

5-(2,4-difluorophenyl)-2-hydroxybenzoic acid;5-(2,4-difluorophenyl)-2-hydroxybenzoyl chloride;5-(2,4-difluorophenyl)-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 157295394) has the molecular formula C46H27ClF9NO7 and a molecular weight of 912.16 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)-2-hydroxybenzoic acid;5-(2,4-difluorophenyl)-2-hydroxybenzoyl chloride;5-(2,4-difluorophenyl)-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name5-(2,4-difluorophenyl)-2-hydroxybenzoic acid;5-(2,4-difluorophenyl)-2-hydroxybenzoyl chloride;5-(2,4-difluorophenyl)-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID157295394
Molecular FormulaC46H27ClF9NO7
Molecular Weight912.16 g/mol
Exact Mass911.13
IUPAC Name5-(2,4-difluorophenyl)-2-hydroxybenzoic acid;5-(2,4-difluorophenyl)-2-hydroxybenzoyl chloride;5-(2,4-difluorophenyl)-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Cl)c1cc(-c2ccc(F)cc2F)ccc1O.O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-c2ccc(F)cc2F)ccc1O.O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O
InChIInChI=1S/C20H12F5NO2.C13H7ClF2O2.C13H8F2O3/c21-13-5-6-15(17(22)10-13)11-4-7-18(27)16(8-11)19(28)26-14-3-1-2-12(9-14)20(23,24)25;14-13(18)10-5-7(1-4-12(10)17)9-3-2-8(15)6-11(9)16;14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-10,27H,(H,26,28);1-6,17H;1-6,16H,(H,17,18)
InChIKeyBBHCKZFSDNBWLS-UHFFFAOYSA-N
XLogP12.36
TPSA144.16 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.16
LogP ≤ 512.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-4-(trifluoromethyl)phenyl]-5-(2,4-difluorophenyl)-2-hydroxybenzamide
CID 164621224
5-(2,4-difluorophenyl)-N-(3-ethynylphenyl)-2-hydroxybenzamide
CID 71812059
N-(3-chloro-4-fluorophenyl)-5-(2,4-difluorophenyl)-2-hydroxybenzamide
CID 175663537
2-hydroxy-5-(4-phenylbenzoyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 22081571
5-amino-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 121356240
N-(4-cyanophenyl)-5-(2,4-difluorophenyl)-2-hydroxybenzamide
CID 71812072
4-(2,4-difluorophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 67343027
1-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-2,2-dimethylpropan-1-one
CID 58554662
5-[4-(4-fluorophenyl)triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 118710478
2-hydroxy-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 154341283
4-chloro-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26274156
5-chloro-2-hydroxy-N-[3-phenyl-5-(trifluoromethyl)phenyl]benzamide
CID 166523034

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenyl)-2-hydroxybenzoic acid;5-(2,4-difluorophenyl)-2-hydroxybenzoyl chloride;5-(2,4-difluorophenyl)-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 5-(2,4-difluorophenyl)-2-hydroxybenzoic acid;5-(2,4-difluorophenyl)-2-hydroxybenzoyl chloride;5-(2,4-difluorophenyl)-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide (CID 157295394) is 5-(2,4-difluorophenyl)-2-hydroxybenzoic acid;5-(2,4-difluorophenyl)-2-hydroxybenzoyl chloride;5-(2,4-difluorophenyl)-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 5-(2,4-difluorophenyl)-2-hydroxybenzoic acid;5-(2,4-difluorophenyl)-2-hydroxybenzoyl chloride;5-(2,4-difluorophenyl)-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 5-(2,4-difluorophenyl)-2-hydroxybenzoic acid;5-(2,4-difluorophenyl)-2-hydroxybenzoyl chloride;5-(2,4-difluorophenyl)-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(Cl)c1cc(-c2ccc(F)cc2F)ccc1O.O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-c2ccc(F)cc2F)ccc1O.O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O.
What is the InChIKey of 5-(2,4-difluorophenyl)-2-hydroxybenzoic acid;5-(2,4-difluorophenyl)-2-hydroxybenzoyl chloride;5-(2,4-difluorophenyl)-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is BBHCKZFSDNBWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F5NO2.C13H7ClF2O2.C13H8F2O3/c21-13-5-6-15(17(22)10-13)11-4-7-18(27)16(8-11)19(28)26-14-3-1-2-12(9-14)20(23,24)25;14-13(18)10-5-7(1-4-12(10)17)9-3-2-8(15)6-11(9)16;14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-10,27H,(H,26,28);1-6,17H;1-6,16H,(H,17,18).
What are the key properties of 5-(2,4-difluorophenyl)-2-hydroxybenzoic acid;5-(2,4-difluorophenyl)-2-hydroxybenzoyl chloride;5-(2,4-difluorophenyl)-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide?
5-(2,4-difluorophenyl)-2-hydroxybenzoic acid;5-(2,4-difluorophenyl)-2-hydroxybenzoyl chloride;5-(2,4-difluorophenyl)-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 912.16 g/mol, XLogP of 12.36, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenyl)-2-hydroxybenzoic acid;5-(2,4-difluorophenyl)-2-hydroxybenzoyl chloride;5-(2,4-difluorophenyl)-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 157295394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).