methyl 3-[acetyl-[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-4-chlorobenzoate

C18H15ClF2N2O4 — CID 113176577

IUPACmethyl 3-[acetyl-[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(N(CC(=O)Nc2ccc(F)c(F)c2)C(C)=O)c1
InChIInChI=1S/C18H15ClF2N2O4/c1-10(24)23(16-7-11(18(26)27-2)3-5-13(16)19)9-17(25)22-12-4-6-14(20)15(21)8-12/h3-8H,9H2,1-2H3,(H,22,25)
InChIKeyDMXCJRSWNSFCGL-UHFFFAOYSA-N
MW396.78 g/mol
LogP3.40
Rot. Bonds5

About methyl 3-[acetyl-[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-4-chlorobenzoate

methyl 3-[acetyl-[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-4-chlorobenzoate (PubChem CID 113176577) has the molecular formula C18H15ClF2N2O4 and a molecular weight of 396.78 g/mol. Its IUPAC name is methyl 3-[acetyl-[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[acetyl-[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-4-chlorobenzoate
PubChem CID113176577
Molecular FormulaC18H15ClF2N2O4
Molecular Weight396.78 g/mol
Exact Mass396.07
IUPAC Namemethyl 3-[acetyl-[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(N(CC(=O)Nc2ccc(F)c(F)c2)C(C)=O)c1
InChIInChI=1S/C18H15ClF2N2O4/c1-10(24)23(16-7-11(18(26)27-2)3-5-13(16)19)9-17(25)22-12-4-6-14(20)15(21)8-12/h3-8H,9H2,1-2H3,(H,22,25)
InChIKeyDMXCJRSWNSFCGL-UHFFFAOYSA-N
XLogP3.40
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.78
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[acetyl-[2-(4-methylanilino)-2-oxoethyl]amino]-4-chlorobenzoate
CID 113176551
2-(N-acetyl-3-chloro-2-methylanilino)-N-(3,4-difluorophenyl)acetamide
CID 113171824
methyl 3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]-4-chlorobenzoate
CID 113176501
2-(N-acetyl-2,3,4-trifluoroanilino)-N-(3-chloro-4-fluorophenyl)acetamide
CID 113181321
methyl 2-[acetyl-[2-(3,4-dichloroanilino)-2-oxoethyl]amino]benzoate
CID 113176174
methyl 3-[acetyl-[2-(3-methoxypropylamino)-2-oxoethyl]amino]-4-chlorobenzoate
CID 113176515
methyl 3-[acetyl-[2-oxo-2-(pentylamino)ethyl]amino]-4-chlorobenzoate
CID 113176542
2-(N-acetyl-2-ethylanilino)-N-(3,4-difluorophenyl)acetamide
CID 113169203
2-(N-acetyl-4-chloro-2-methoxy-5-methylanilino)-N-(3-chloro-4-fluorophenyl)acetamide
CID 113180373
methyl 3-[acetyl-[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate
CID 113176290
methyl 3-[acetyl-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-4-chlorobenzoate
CID 113176520
2-(N-acetyl-2-fluoroanilino)-N-(3,4-dichlorophenyl)acetamide
CID 113170882

Frequently Asked Questions

What is the IUPAC name of methyl 3-[acetyl-[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[acetyl-[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-4-chlorobenzoate (CID 113176577) is methyl 3-[acetyl-[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[acetyl-[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[acetyl-[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(N(CC(=O)Nc2ccc(F)c(F)c2)C(C)=O)c1.
What is the InChIKey of methyl 3-[acetyl-[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-4-chlorobenzoate?
The InChIKey is DMXCJRSWNSFCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF2N2O4/c1-10(24)23(16-7-11(18(26)27-2)3-5-13(16)19)9-17(25)22-12-4-6-14(20)15(21)8-12/h3-8H,9H2,1-2H3,(H,22,25).
What are the key properties of methyl 3-[acetyl-[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-4-chlorobenzoate?
methyl 3-[acetyl-[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-4-chlorobenzoate has a molecular weight of 396.78 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[acetyl-[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 113176577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).