methyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoate

C16H11ClF3NO3 — CID 54787072

IUPACmethyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C16H11ClF3NO3/c1-24-15(23)10-4-2-9(3-5-10)14(22)21-13-8-11(16(18,19)20)6-7-12(13)17/h2-8H,1H3,(H,21,22)
InChIKeyFEQLMUVDLPMFSB-UHFFFAOYSA-N
MW357.72 g/mol
LogP4.40
Rot. Bonds3

About methyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoate

methyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoate (PubChem CID 54787072) has the molecular formula C16H11ClF3NO3 and a molecular weight of 357.72 g/mol. Its IUPAC name is methyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoate
PubChem CID54787072
Molecular FormulaC16H11ClF3NO3
Molecular Weight357.72 g/mol
Exact Mass357.04
IUPAC Namemethyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C16H11ClF3NO3/c1-24-15(23)10-4-2-9(3-5-10)14(22)21-13-8-11(16(18,19)20)6-7-12(13)17/h2-8H,1H3,(H,21,22)
InChIKeyFEQLMUVDLPMFSB-UHFFFAOYSA-N
XLogP4.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.72
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(4-chlorobenzoyl)amino]-5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-methylthiophene-3-carboxylate
CID 3141635
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(2-methylpropanoylamino)benzamide
CID 1214413
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-nitrobenzamide
CID 3582375
1-N-butyl-4-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109043789
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(1,1,2,3,3,3-hexafluoropropoxy)benzamide
CID 21203394
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 1335728
dimethyl 5-[[4-(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylate
CID 4810797
N-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-4-methylbenzamide
CID 113000065
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methoxybenzamide
CID 871827
methyl 4-chloro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoate
CID 2440555
methyl 3-[2-chloro-5-(trifluoromethyl)anilino]-4-nitrobenzoate
CID 68663801
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7668422

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoate (CID 54787072) is methyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1.
What is the InChIKey of methyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoate?
The InChIKey is FEQLMUVDLPMFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NO3/c1-24-15(23)10-4-2-9(3-5-10)14(22)21-13-8-11(16(18,19)20)6-7-12(13)17/h2-8H,1H3,(H,21,22).
What are the key properties of methyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoate?
methyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoate has a molecular weight of 357.72 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoate is sourced from PubChem (CID 54787072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).