[2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4,5-trimethoxybenzoate

C18H16Cl2O6 — CID 2336407

IUPAC[2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2)cc1OC
InChIInChI=1S/C18H16Cl2O6/c1-23-15-8-17(25-3)16(24-2)7-11(15)18(22)26-9-14(21)10-4-5-12(19)13(20)6-10/h4-8H,9H2,1-3H3
InChIKeyOCBOCDDDPBAOCX-UHFFFAOYSA-N
MW399.23 g/mol
LogP4.06
Rot. Bonds7

About [2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4,5-trimethoxybenzoate

[2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4,5-trimethoxybenzoate (PubChem CID 2336407) has the molecular formula C18H16Cl2O6 and a molecular weight of 399.23 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
PubChem CID2336407
Molecular FormulaC18H16Cl2O6
Molecular Weight399.23 g/mol
Exact Mass398.03
IUPAC Name[2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2)cc1OC
InChIInChI=1S/C18H16Cl2O6/c1-23-15-8-17(25-3)16(24-2)7-11(15)18(22)26-9-14(21)10-4-5-12(19)13(20)6-10/h4-8H,9H2,1-3H3
InChIKeyOCBOCDDDPBAOCX-UHFFFAOYSA-N
XLogP4.06
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.23
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2,4,5-trimethoxybenzoate
CID 8753743
[2-(4-chlorophenyl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2584162
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7864763
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-aminobenzoate
CID 15702453
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 7626940
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,4,5-trimethoxybenzoate
CID 2699804
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 42983016
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-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2,4,5-trimethoxybenzoate
CID 7394924
[2-(9H-fluoren-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2445435
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 7628154

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4,5-trimethoxybenzoate?
The IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4,5-trimethoxybenzoate (CID 2336407) is [2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4,5-trimethoxybenzoate?
The canonical SMILES for [2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4,5-trimethoxybenzoate is COc1cc(OC)c(C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2)cc1OC.
What is the InChIKey of [2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4,5-trimethoxybenzoate?
The InChIKey is OCBOCDDDPBAOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2O6/c1-23-15-8-17(25-3)16(24-2)7-11(15)18(22)26-9-14(21)10-4-5-12(19)13(20)6-10/h4-8H,9H2,1-3H3.
What are the key properties of [2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4,5-trimethoxybenzoate?
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4,5-trimethoxybenzoate has a molecular weight of 399.23 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4,5-trimethoxybenzoate is sourced from PubChem (CID 2336407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).