[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,5-difluorobenzoate

C18H15ClF2N2O4 — CID 28593523

IUPAC[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,5-difluorobenzoate
SMILESCc1c(Cl)cccc1NC(=O)CNC(=O)COC(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C18H15ClF2N2O4/c1-10-14(19)3-2-4-15(10)23-16(24)8-22-17(25)9-27-18(26)11-5-12(20)7-13(21)6-11/h2-7H,8-9H2,1H3,(H,22,25)(H,23,24)
InChIKeyZOKHCZSCKCXGAX-UHFFFAOYSA-N
MW396.78 g/mol
LogP2.84
Rot. Bonds6

About [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,5-difluorobenzoate

[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,5-difluorobenzoate (PubChem CID 28593523) has the molecular formula C18H15ClF2N2O4 and a molecular weight of 396.78 g/mol. Its IUPAC name is [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,5-difluorobenzoate.

Molecular Properties

Compound Name[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,5-difluorobenzoate
PubChem CID28593523
Molecular FormulaC18H15ClF2N2O4
Molecular Weight396.78 g/mol
Exact Mass396.07
IUPAC Name[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,5-difluorobenzoate
SMILESCc1c(Cl)cccc1NC(=O)CNC(=O)COC(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C18H15ClF2N2O4/c1-10-14(19)3-2-4-15(10)23-16(24)8-22-17(25)9-27-18(26)11-5-12(20)7-13(21)6-11/h2-7H,8-9H2,1H3,(H,22,25)(H,23,24)
InChIKeyZOKHCZSCKCXGAX-UHFFFAOYSA-N
XLogP2.84
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.78
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,5-difluorobenzoate with MolForge

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Related Compounds

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-fluorobenzoate
CID 725041
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 28566936
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-fluorobenzoate
CID 725032
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 28561396
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 24500971
N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-2-(3,5-difluoroanilino)acetamide
CID 24562351
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 28577509
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 28601942
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781202
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7382611
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681361
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-methylphenyl)acetate
CID 27778647

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,5-difluorobenzoate?
The IUPAC name of [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,5-difluorobenzoate (CID 28593523) is [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,5-difluorobenzoate.
What is the SMILES notation for [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,5-difluorobenzoate?
The canonical SMILES for [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,5-difluorobenzoate is Cc1c(Cl)cccc1NC(=O)CNC(=O)COC(=O)c1cc(F)cc(F)c1.
What is the InChIKey of [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,5-difluorobenzoate?
The InChIKey is ZOKHCZSCKCXGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF2N2O4/c1-10-14(19)3-2-4-15(10)23-16(24)8-22-17(25)9-27-18(26)11-5-12(20)7-13(21)6-11/h2-7H,8-9H2,1H3,(H,22,25)(H,23,24).
What are the key properties of [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,5-difluorobenzoate?
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,5-difluorobenzoate has a molecular weight of 396.78 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,5-difluorobenzoate is sourced from PubChem (CID 28593523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).