methyl 2,6-dichloro-4-[(3-fluorophenyl)methylcarbamoyl]benzoate

C16H12Cl2FNO3 — CID 157035698

IUPACmethyl 2,6-dichloro-4-[(3-fluorophenyl)methylcarbamoyl]benzoate
SMILESCOC(=O)c1c(Cl)cc(C(=O)NCc2cccc(F)c2)cc1Cl
InChIInChI=1S/C16H12Cl2FNO3/c1-23-16(22)14-12(17)6-10(7-13(14)18)15(21)20-8-9-3-2-4-11(19)5-9/h2-7H,8H2,1H3,(H,20,21)
InChIKeyNCJXACMVXOIRRM-UHFFFAOYSA-N
MW356.18 g/mol
LogP3.85
Rot. Bonds4

About methyl 2,6-dichloro-4-[(3-fluorophenyl)methylcarbamoyl]benzoate

methyl 2,6-dichloro-4-[(3-fluorophenyl)methylcarbamoyl]benzoate (PubChem CID 157035698) has the molecular formula C16H12Cl2FNO3 and a molecular weight of 356.18 g/mol. Its IUPAC name is methyl 2,6-dichloro-4-[(3-fluorophenyl)methylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2,6-dichloro-4-[(3-fluorophenyl)methylcarbamoyl]benzoate
PubChem CID157035698
Molecular FormulaC16H12Cl2FNO3
Molecular Weight356.18 g/mol
Exact Mass355.02
IUPAC Namemethyl 2,6-dichloro-4-[(3-fluorophenyl)methylcarbamoyl]benzoate
SMILESCOC(=O)c1c(Cl)cc(C(=O)NCc2cccc(F)c2)cc1Cl
InChIInChI=1S/C16H12Cl2FNO3/c1-23-16(22)14-12(17)6-10(7-13(14)18)15(21)20-8-9-3-2-4-11(19)5-9/h2-7H,8H2,1H3,(H,20,21)
InChIKeyNCJXACMVXOIRRM-UHFFFAOYSA-N
XLogP3.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dichlorobenzyl N-(2-fluorobenzoyl)carbamate
CID 2798261
(2-Chloro-6-fluorophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate
CID 954137
(2,6-Dichlorophenyl)methyl 2-[(4-phenylbenzoyl)amino]acetate
CID 2366906
4-[[(4-Tert-butylbenzoyl)amino]methyl]-3-chlorobenzoic acid
CID 137641372
4-[[(4-Tert-butylbenzoyl)amino]methyl]-2-chlorobenzoic acid
CID 137644141
2-[(2-Chloro-6-fluorobenzoyl)amino]ethyl 2-chloro-6-fluorobenzoate
CID 2726053
Benzyl 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 1679624
(2-Chloro-6-fluorophenyl)methyl 2-[(4-phenylbenzoyl)amino]acetate
CID 2535806
4-{[(2,6-Dichlorobenzyl)amino]methyl}benzoic acid hydrochloride
CID 2967793
Methyl 4-[(3-{[(2-chlorobenzoyl)amino]methyl}piperidin-1-yl)carbonyl]benzoate
CID 16188344
[2-(Benzylamino)-2-oxoethyl] 3-chlorobenzoate
CID 1648591
2,6-dichloro-N-[2-[(3-chlorophenyl)methoxy]ethyl]benzamide
CID 46868516

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-dichloro-4-[(3-fluorophenyl)methylcarbamoyl]benzoate?
The IUPAC name of methyl 2,6-dichloro-4-[(3-fluorophenyl)methylcarbamoyl]benzoate (CID 157035698) is methyl 2,6-dichloro-4-[(3-fluorophenyl)methylcarbamoyl]benzoate.
What is the SMILES notation for methyl 2,6-dichloro-4-[(3-fluorophenyl)methylcarbamoyl]benzoate?
The canonical SMILES for methyl 2,6-dichloro-4-[(3-fluorophenyl)methylcarbamoyl]benzoate is COC(=O)c1c(Cl)cc(C(=O)NCc2cccc(F)c2)cc1Cl.
What is the InChIKey of methyl 2,6-dichloro-4-[(3-fluorophenyl)methylcarbamoyl]benzoate?
The InChIKey is NCJXACMVXOIRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2FNO3/c1-23-16(22)14-12(17)6-10(7-13(14)18)15(21)20-8-9-3-2-4-11(19)5-9/h2-7H,8H2,1H3,(H,20,21).
What are the key properties of methyl 2,6-dichloro-4-[(3-fluorophenyl)methylcarbamoyl]benzoate?
methyl 2,6-dichloro-4-[(3-fluorophenyl)methylcarbamoyl]benzoate has a molecular weight of 356.18 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-dichloro-4-[(3-fluorophenyl)methylcarbamoyl]benzoate is sourced from PubChem (CID 157035698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).