[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-2-nitrobenzoate

C17H14ClNO7 — CID 2637744

IUPAC[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-2-nitrobenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C17H14ClNO7/c1-24-11-4-6-13(16(8-11)25-2)15(20)9-26-17(21)12-5-3-10(18)7-14(12)19(22)23/h3-8H,9H2,1-2H3
InChIKeyYQBLTRXHROZZSB-UHFFFAOYSA-N
MW379.75 g/mol
LogP3.31
Rot. Bonds7

About [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-2-nitrobenzoate

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-2-nitrobenzoate (PubChem CID 2637744) has the molecular formula C17H14ClNO7 and a molecular weight of 379.75 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-2-nitrobenzoate
PubChem CID2637744
Molecular FormulaC17H14ClNO7
Molecular Weight379.75 g/mol
Exact Mass379.05
IUPAC Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-2-nitrobenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C17H14ClNO7/c1-24-11-4-6-13(16(8-11)25-2)15(20)9-26-17(21)12-5-3-10(18)7-14(12)19(22)23/h3-8H,9H2,1-2H3
InChIKeyYQBLTRXHROZZSB-UHFFFAOYSA-N
XLogP3.31
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.75
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-2-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7852006
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2,4-dichlorobenzoate
CID 7887065
2-methylprop-2-enyl 4-methoxy-2-nitrobenzoate
CID 125486354
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7864763
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 23821711
1-(2,4-dimethoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone
CID 31885361
[2-(2,4-dichlorophenyl)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 8604063
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-methylbenzoate
CID 2604638
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate
CID 2637800
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 31982134
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833977
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2640518

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-2-nitrobenzoate (CID 2637744) is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-2-nitrobenzoate is COc1ccc(C(=O)COC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The InChIKey is YQBLTRXHROZZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO7/c1-24-11-4-6-13(16(8-11)25-2)15(20)9-26-17(21)12-5-3-10(18)7-14(12)19(22)23/h3-8H,9H2,1-2H3.
What are the key properties of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-2-nitrobenzoate?
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-2-nitrobenzoate has a molecular weight of 379.75 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 2637744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).