[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate

C18H16ClF2NO5 — CID 7213414

IUPAC[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NCc2cccc(Cl)c2)ccc1OC(F)F
InChIInChI=1S/C18H16ClF2NO5/c1-25-15-8-12(5-6-14(15)27-18(20)21)17(24)26-10-16(23)22-9-11-3-2-4-13(19)7-11/h2-8,18H,9-10H2,1H3,(H,22,23)
InChIKeyJKBMNSXYJJBROP-UHFFFAOYSA-N
MW399.78 g/mol
LogP3.42
Rot. Bonds8

About [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate

[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate (PubChem CID 7213414) has the molecular formula C18H16ClF2NO5 and a molecular weight of 399.78 g/mol. Its IUPAC name is [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate.

Molecular Properties

Compound Name[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
PubChem CID7213414
Molecular FormulaC18H16ClF2NO5
Molecular Weight399.78 g/mol
Exact Mass399.07
IUPAC Name[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NCc2cccc(Cl)c2)ccc1OC(F)F
InChIInChI=1S/C18H16ClF2NO5/c1-25-15-8-12(5-6-14(15)27-18(20)21)17(24)26-10-16(23)22-9-11-3-2-4-13(19)7-11/h2-8,18H,9-10H2,1H3,(H,22,23)
InChIKeyJKBMNSXYJJBROP-UHFFFAOYSA-N
XLogP3.42
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.78
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-chlorophenyl)methyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 2171958
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 40750965
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387076
[2-(2,6-difluoroanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 2607065
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7214372
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 50929498
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] benzoate
CID 7514858
[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 3,4-difluorobenzoate
CID 9490830
N-[(3-chlorophenyl)methyl]-2-(2,6-dimethoxyphenoxy)acetamide
CID 51142104
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 8946943
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 27894841
[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 9288266

Frequently Asked Questions

What is the IUPAC name of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
The IUPAC name of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate (CID 7213414) is [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate.
What is the SMILES notation for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
The canonical SMILES for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate is COc1cc(C(=O)OCC(=O)NCc2cccc(Cl)c2)ccc1OC(F)F.
What is the InChIKey of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
The InChIKey is JKBMNSXYJJBROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2NO5/c1-25-15-8-12(5-6-14(15)27-18(20)21)17(24)26-10-16(23)22-9-11-3-2-4-13(19)7-11/h2-8,18H,9-10H2,1H3,(H,22,23).
What are the key properties of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate has a molecular weight of 399.78 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate is sourced from PubChem (CID 7213414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).