propan-2-yl 5-benzamido-2-chloro-4-fluorobenzoate

C17H15ClFNO3 — CID 507314

IUPACpropan-2-yl 5-benzamido-2-chloro-4-fluorobenzoate
SMILESCC(C)OC(=O)c1cc(NC(=O)c2ccccc2)c(F)cc1Cl
InChIInChI=1S/C17H15ClFNO3/c1-10(2)23-17(22)12-8-15(14(19)9-13(12)18)20-16(21)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,20,21)
InChIKeyXZZXDZXDQPFXIW-UHFFFAOYSA-N
MW335.76 g/mol
LogP4.30
Rot. Bonds4

About propan-2-yl 5-benzamido-2-chloro-4-fluorobenzoate

propan-2-yl 5-benzamido-2-chloro-4-fluorobenzoate (PubChem CID 507314) has the molecular formula C17H15ClFNO3 and a molecular weight of 335.76 g/mol. Its IUPAC name is propan-2-yl 5-benzamido-2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Namepropan-2-yl 5-benzamido-2-chloro-4-fluorobenzoate
PubChem CID507314
Molecular FormulaC17H15ClFNO3
Molecular Weight335.76 g/mol
Exact Mass335.07
IUPAC Namepropan-2-yl 5-benzamido-2-chloro-4-fluorobenzoate
SMILESCC(C)OC(=O)c1cc(NC(=O)c2ccccc2)c(F)cc1Cl
InChIInChI=1S/C17H15ClFNO3/c1-10(2)23-17(22)12-8-15(14(19)9-13(12)18)20-16(21)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,20,21)
InChIKeyXZZXDZXDQPFXIW-UHFFFAOYSA-N
XLogP4.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.76
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoic acid
CID 110192823
propan-2-yl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpentanoate
CID 139689716
ethyl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpropanoate
CID 139689614
propan-2-yl 2-chloro-4-fluoro-5-methylbenzoate
CID 22955956
N-[4-chloro-2-fluoro-5-(2-sulfanylphenyl)phenyl]benzamide
CID 139689712
propan-2-yl 4-chloro-2-[(2-chlorobenzoyl)amino]benzoate
CID 44577387
propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689969
propan-2-yl 2-chloro-5-[(cycloheptyloxycarbonylamino)carbamoylamino]-4-fluorobenzoate
CID 70510257
propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanylbutanoate
CID 139690098
propan-2-yl 2-chloro-5-ethyl-4-fluorobenzoate
CID 143725945
propan-2-yl 2-chloro-4-fluoro-5-(1,3,4-oxadiazinane-4-carbonylamino)benzoate
CID 19972822
propan-2-yl 2-chloro-5-fluorobenzoate
CID 130658316

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-benzamido-2-chloro-4-fluorobenzoate?
The IUPAC name of propan-2-yl 5-benzamido-2-chloro-4-fluorobenzoate (CID 507314) is propan-2-yl 5-benzamido-2-chloro-4-fluorobenzoate.
What is the SMILES notation for propan-2-yl 5-benzamido-2-chloro-4-fluorobenzoate?
The canonical SMILES for propan-2-yl 5-benzamido-2-chloro-4-fluorobenzoate is CC(C)OC(=O)c1cc(NC(=O)c2ccccc2)c(F)cc1Cl.
What is the InChIKey of propan-2-yl 5-benzamido-2-chloro-4-fluorobenzoate?
The InChIKey is XZZXDZXDQPFXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO3/c1-10(2)23-17(22)12-8-15(14(19)9-13(12)18)20-16(21)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,20,21).
What are the key properties of propan-2-yl 5-benzamido-2-chloro-4-fluorobenzoate?
propan-2-yl 5-benzamido-2-chloro-4-fluorobenzoate has a molecular weight of 335.76 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-benzamido-2-chloro-4-fluorobenzoate is sourced from PubChem (CID 507314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).