methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate

C18H18ClFN2O5 — CID 9104065

IUPACmethyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H18ClFN2O5/c1-25-15-7-11(18(24)27-3)14(8-16(15)26-2)21-9-17(23)22-10-4-5-13(20)12(19)6-10/h4-8,21H,9H2,1-3H3,(H,22,23)
InChIKeyOUJSGAKOEFPLSD-UHFFFAOYSA-N
MW396.80 g/mol
LogP3.33
Rot. Bonds7

About methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate

methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate (PubChem CID 9104065) has the molecular formula C18H18ClFN2O5 and a molecular weight of 396.80 g/mol. Its IUPAC name is methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate
PubChem CID9104065
Molecular FormulaC18H18ClFN2O5
Molecular Weight396.80 g/mol
Exact Mass396.09
IUPAC Namemethyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H18ClFN2O5/c1-25-15-7-11(18(24)27-3)14(8-16(15)26-2)21-9-17(23)22-10-4-5-13(20)12(19)6-10/h4-8,21H,9H2,1-3H3,(H,22,23)
InChIKeyOUJSGAKOEFPLSD-UHFFFAOYSA-N
XLogP3.33
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.80
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]benzoate
CID 37471922
methyl 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate
CID 9104092
methyl 2-[[2-(4-cyanoanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate
CID 9104203
2-(5-chloro-2-methoxyanilino)-N-(3,4-dichlorophenyl)acetamide
CID 109008877
2-(4-chloro-2,5-dimethoxyanilino)-N-(3,4-dichlorophenyl)acetamide
CID 9106808
2-(2-chloro-4-fluoroanilino)-N-(3,4-dimethoxyphenyl)acetamide
CID 9099540
methyl 2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]benzoate
CID 37471968
N-(3-chloro-4-methoxyphenyl)-2-(4-fluoroanilino)acetamide
CID 26416543
N-(3-chloro-4-methoxyphenyl)-2-(2,4,5-trichloroanilino)acetamide
CID 54816552
N-(3-chloro-4-fluorophenyl)-2-(2,3-dichloroanilino)acetamide
CID 54815845
N-(3,4-dichlorophenyl)-2-(2-methoxyanilino)acetamide
CID 9080426
N-(3-chloro-4-methoxyphenyl)-2-(3,4-dimethoxyanilino)acetamide
CID 109008835

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate (CID 9104065) is methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate is COC(=O)c1cc(OC)c(OC)cc1NCC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate?
The InChIKey is OUJSGAKOEFPLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O5/c1-25-15-7-11(18(24)27-3)14(8-16(15)26-2)21-9-17(23)22-10-4-5-13(20)12(19)6-10/h4-8,21H,9H2,1-3H3,(H,22,23).
What are the key properties of methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate?
methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate has a molecular weight of 396.80 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 9104065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).