[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate

C21H23ClO6 — CID 7486965

IUPAC[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(OCC(C)C)c(OC)c2)cc1Cl
InChIInChI=1S/C21H23ClO6/c1-13(2)11-27-19-8-6-15(10-20(19)26-4)21(24)28-12-17(23)14-5-7-18(25-3)16(22)9-14/h5-10,13H,11-12H2,1-4H3
InChIKeyYWVNJACYKNWVJB-UHFFFAOYSA-N
MW406.86 g/mol
LogP4.43
Rot. Bonds9

About [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate

[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate (PubChem CID 7486965) has the molecular formula C21H23ClO6 and a molecular weight of 406.86 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
PubChem CID7486965
Molecular FormulaC21H23ClO6
Molecular Weight406.86 g/mol
Exact Mass406.12
IUPAC Name[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(OCC(C)C)c(OC)c2)cc1Cl
InChIInChI=1S/C21H23ClO6/c1-13(2)11-27-19-8-6-15(10-20(19)26-4)21(24)28-12-17(23)14-5-7-18(25-3)16(22)9-14/h5-10,13H,11-12H2,1-4H3
InChIKeyYWVNJACYKNWVJB-UHFFFAOYSA-N
XLogP4.43
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.86
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 16503166
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194505
4-O-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7488857
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] pyridine-4-carboxylate
CID 7626583
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811094
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8544059
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 7626940
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 7489220
1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161730
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194414
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
CID 18123440
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(2-methylpropoxy)benzoate
CID 16503104

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The IUPAC name of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate (CID 7486965) is [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The canonical SMILES for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate is COc1ccc(C(=O)COC(=O)c2ccc(OCC(C)C)c(OC)c2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The InChIKey is YWVNJACYKNWVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClO6/c1-13(2)11-27-19-8-6-15(10-20(19)26-4)21(24)28-12-17(23)14-5-7-18(25-3)16(22)9-14/h5-10,13H,11-12H2,1-4H3.
What are the key properties of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate has a molecular weight of 406.86 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 7486965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).