(2-chloro-6-fluorophenyl)methyl 4-benzamidobenzoate

C21H15ClFNO3 — CID 1293916

IUPAC(2-chloro-6-fluorophenyl)methyl 4-benzamidobenzoate
SMILESO=C(Nc1ccc(C(=O)OCc2c(F)cccc2Cl)cc1)c1ccccc1
InChIInChI=1S/C21H15ClFNO3/c22-18-7-4-8-19(23)17(18)13-27-21(26)15-9-11-16(12-10-15)24-20(25)14-5-2-1-3-6-14/h1-12H,13H2,(H,24,25)
InChIKeyDXSQYKDPCLGLAT-UHFFFAOYSA-N
MW383.81 g/mol
LogP5.09
Rot. Bonds5

About (2-chloro-6-fluorophenyl)methyl 4-benzamidobenzoate

(2-chloro-6-fluorophenyl)methyl 4-benzamidobenzoate (PubChem CID 1293916) has the molecular formula C21H15ClFNO3 and a molecular weight of 383.81 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 4-benzamidobenzoate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 4-benzamidobenzoate
PubChem CID1293916
Molecular FormulaC21H15ClFNO3
Molecular Weight383.81 g/mol
Exact Mass383.07
IUPAC Name(2-chloro-6-fluorophenyl)methyl 4-benzamidobenzoate
SMILESO=C(Nc1ccc(C(=O)OCc2c(F)cccc2Cl)cc1)c1ccccc1
InChIInChI=1S/C21H15ClFNO3/c22-18-7-4-8-19(23)17(18)13-27-21(26)15-9-11-16(12-10-15)24-20(25)14-5-2-1-3-6-14/h1-12H,13H2,(H,24,25)
InChIKeyDXSQYKDPCLGLAT-UHFFFAOYSA-N
XLogP5.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.81
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chloro-6-fluorophenyl)methyl 2-benzamidoacetate
CID 954138
(2-chloro-6-fluorophenyl)methyl 2-benzoylbenzoate
CID 1294400
[4-(phenylcarbamoyl)phenyl]methyl 2,6-dichlorobenzoate
CID 7723510
(2-amino-6-chlorophenyl)methyl benzoate
CID 134095061
2-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504991
(2-chloro-6-fluorophenyl)methyl 4-(propan-2-ylsulfamoyl)benzoate
CID 55475796
(2-chloro-6-fluorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate
CID 91742427
N-[(2-chloro-6-fluorophenyl)methyl]benzamide
CID 68650924
(2-chloro-6-fluorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665527
N'-[2-(2-chloro-6-fluorophenyl)acetyl]benzohydrazide
CID 4811592
N-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]benzamide
CID 1100705
(2-chloro-6-fluorophenyl)methyl naphthalene-1-carboxylate
CID 954125

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 4-benzamidobenzoate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 4-benzamidobenzoate (CID 1293916) is (2-chloro-6-fluorophenyl)methyl 4-benzamidobenzoate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 4-benzamidobenzoate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 4-benzamidobenzoate is O=C(Nc1ccc(C(=O)OCc2c(F)cccc2Cl)cc1)c1ccccc1.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 4-benzamidobenzoate?
The InChIKey is DXSQYKDPCLGLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFNO3/c22-18-7-4-8-19(23)17(18)13-27-21(26)15-9-11-16(12-10-15)24-20(25)14-5-2-1-3-6-14/h1-12H,13H2,(H,24,25).
What are the key properties of (2-chloro-6-fluorophenyl)methyl 4-benzamidobenzoate?
(2-chloro-6-fluorophenyl)methyl 4-benzamidobenzoate has a molecular weight of 383.81 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 4-benzamidobenzoate is sourced from PubChem (CID 1293916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).