[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate

C19H19ClO5 — CID 7681082

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)c2cc(C)ccc2C)cc(Cl)c1OC
InChIInChI=1S/C19H19ClO5/c1-11-5-6-12(2)14(7-11)16(21)10-25-19(22)13-8-15(20)18(24-4)17(9-13)23-3/h5-9H,10H2,1-4H3
InChIKeyQIDVBKVJXWZGGH-UHFFFAOYSA-N
MW362.81 g/mol
LogP4.01
Rot. Bonds6

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate (PubChem CID 7681082) has the molecular formula C19H19ClO5 and a molecular weight of 362.81 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
PubChem CID7681082
Molecular FormulaC19H19ClO5
Molecular Weight362.81 g/mol
Exact Mass362.09
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)c2cc(C)ccc2C)cc(Cl)c1OC
InChIInChI=1S/C19H19ClO5/c1-11-5-6-12(2)14(7-11)16(21)10-25-19(22)13-8-15(20)18(24-4)17(9-13)23-3/h5-9H,10H2,1-4H3
InChIKeyQIDVBKVJXWZGGH-UHFFFAOYSA-N
XLogP4.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2572005
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,5-dimethylbenzoate
CID 23732985
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate
CID 882294
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 882281
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2513375
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501118
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,5-dimethylbenzoate
CID 2519588
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2669339
[2-oxo-2-(propylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 17497937
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2485085
[2-(4-chloroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2665383
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 41145743

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate (CID 7681082) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate is COc1cc(C(=O)OCC(=O)c2cc(C)ccc2C)cc(Cl)c1OC.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate?
The InChIKey is QIDVBKVJXWZGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO5/c1-11-5-6-12(2)14(7-11)16(21)10-25-19(22)13-8-15(20)18(24-4)17(9-13)23-3/h5-9H,10H2,1-4H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate has a molecular weight of 362.81 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate is sourced from PubChem (CID 7681082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).