3-O-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate

C19H18ClNO7 — CID 46860657

IUPAC3-O-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)OCC(=O)Nc2cc(Cl)c(OC)cc2OC)c1
InChIInChI=1S/C19H18ClNO7/c1-25-15-9-16(26-2)14(8-13(15)20)21-17(22)10-28-19(24)12-6-4-5-11(7-12)18(23)27-3/h4-9H,10H2,1-3H3,(H,21,22)
InChIKeyPNGMQSQNJFUBMQ-UHFFFAOYSA-N
MW407.81 g/mol
LogP2.94
Rot. Bonds7

About 3-O-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate

3-O-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate (PubChem CID 46860657) has the molecular formula C19H18ClNO7 and a molecular weight of 407.81 g/mol. Its IUPAC name is 3-O-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
PubChem CID46860657
Molecular FormulaC19H18ClNO7
Molecular Weight407.81 g/mol
Exact Mass407.08
IUPAC Name3-O-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)OCC(=O)Nc2cc(Cl)c(OC)cc2OC)c1
InChIInChI=1S/C19H18ClNO7/c1-25-15-9-16(26-2)14(8-13(15)20)21-17(22)10-28-19(24)12-6-4-5-11(7-12)18(23)27-3/h4-9H,10H2,1-3H3,(H,21,22)
InChIKeyPNGMQSQNJFUBMQ-UHFFFAOYSA-N
XLogP2.94
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.81
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-O-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate with MolForge

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Related Compounds

[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 41173659
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 41161591
[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 42089866
methyl 3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]benzoate
CID 46485057
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2636872
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate
CID 23802598
N-(5-chloro-2,4-dimethoxyphenyl)-2-methoxyacetamide
CID 836298
N-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-3-phenylpropanamide
CID 2220274
[2-(2-methoxyanilino)-2-oxoethyl] 3-acetylbenzoate
CID 46860686
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 42003289
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] quinoxaline-2-carboxylate
CID 23859774
2-amino-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 24690060

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate (CID 46860657) is 3-O-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate is COC(=O)c1cccc(C(=O)OCC(=O)Nc2cc(Cl)c(OC)cc2OC)c1.
What is the InChIKey of 3-O-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate?
The InChIKey is PNGMQSQNJFUBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO7/c1-25-15-9-16(26-2)14(8-13(15)20)21-17(22)10-28-19(24)12-6-4-5-11(7-12)18(23)27-3/h4-9H,10H2,1-3H3,(H,21,22).
What are the key properties of 3-O-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate?
3-O-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate has a molecular weight of 407.81 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 46860657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).