[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate

C25H24ClNO7 — CID 2115409

IUPAC[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(OCc3ccccc3Cl)c(OC)c2)c(OC)c1
InChIInChI=1S/C25H24ClNO7/c1-30-18-9-10-20(22(13-18)31-2)27-24(28)15-34-25(29)16-8-11-21(23(12-16)32-3)33-14-17-6-4-5-7-19(17)26/h4-13H,14-15H2,1-3H3,(H,27,28)
InChIKeyQRKFQIMKPJJHCN-UHFFFAOYSA-N
MW485.92 g/mol
LogP4.74
Rot. Bonds10

About [2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate

[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate (PubChem CID 2115409) has the molecular formula C25H24ClNO7 and a molecular weight of 485.92 g/mol. Its IUPAC name is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
PubChem CID2115409
Molecular FormulaC25H24ClNO7
Molecular Weight485.92 g/mol
Exact Mass485.12
IUPAC Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(OCc3ccccc3Cl)c(OC)c2)c(OC)c1
InChIInChI=1S/C25H24ClNO7/c1-30-18-9-10-20(22(13-18)31-2)27-24(28)15-34-25(29)16-8-11-21(23(12-16)32-3)33-14-17-6-4-5-7-19(17)26/h4-13H,14-15H2,1-3H3,(H,27,28)
InChIKeyQRKFQIMKPJJHCN-UHFFFAOYSA-N
XLogP4.74
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.92
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate?
The IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate (CID 2115409) is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate.
What is the SMILES notation for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate?
The canonical SMILES for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate is COc1ccc(NC(=O)COC(=O)c2ccc(OCc3ccccc3Cl)c(OC)c2)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate?
The InChIKey is QRKFQIMKPJJHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO7/c1-30-18-9-10-20(22(13-18)31-2)27-24(28)15-34-25(29)16-8-11-21(23(12-16)32-3)33-14-17-6-4-5-7-19(17)26/h4-13H,14-15H2,1-3H3,(H,27,28).
What are the key properties of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate?
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate has a molecular weight of 485.92 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate is sourced from PubChem (CID 2115409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).