methyl 4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-3-nitrobenzoate

C16H11Cl2NO6 — CID 60545444

IUPACmethyl 4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(OCC(=O)c2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H11Cl2NO6/c1-24-16(21)10-3-5-15(13(7-10)19(22)23)25-8-14(20)9-2-4-11(17)12(18)6-9/h2-7H,8H2,1H3
InChIKeyPWYPIYTVOLDVFG-UHFFFAOYSA-N
MW384.17 g/mol
LogP3.95
Rot. Bonds6

About methyl 4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-3-nitrobenzoate

methyl 4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-3-nitrobenzoate (PubChem CID 60545444) has the molecular formula C16H11Cl2NO6 and a molecular weight of 384.17 g/mol. Its IUPAC name is methyl 4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-3-nitrobenzoate
PubChem CID60545444
Molecular FormulaC16H11Cl2NO6
Molecular Weight384.17 g/mol
Exact Mass383.00
IUPAC Namemethyl 4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(OCC(=O)c2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H11Cl2NO6/c1-24-16(21)10-3-5-15(13(7-10)19(22)23)25-8-14(20)9-2-4-11(17)12(18)6-9/h2-7H,8H2,1H3
InChIKeyPWYPIYTVOLDVFG-UHFFFAOYSA-N
XLogP3.95
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.17
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 42983016
methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate
CID 56529289
methyl 4-[2-(4-benzamidophenyl)-2-oxoethoxy]-3-nitrobenzoate
CID 30817127
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471099
methyl 4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethoxy]-3-nitrobenzoate
CID 30122355
methyl 3-nitro-4-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethoxy]benzoate
CID 30122529
2-(3,4-dichlorophenyl)-1-(4-ethoxy-3-nitrophenyl)ethanone
CID 162090290
methyl 3-nitro-4-prop-2-ynoxybenzoate
CID 121222954
methyl 4-[(7-chloroquinolin-8-yl)methoxy]-3-nitrobenzoate
CID 55753463
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 1332742
methyl 3-nitro-4-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethoxy]benzoate
CID 33064243
methyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]-3-nitrobenzoate
CID 30123040

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-3-nitrobenzoate?
The IUPAC name of methyl 4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-3-nitrobenzoate (CID 60545444) is methyl 4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-3-nitrobenzoate is COC(=O)c1ccc(OCC(=O)c2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-3-nitrobenzoate?
The InChIKey is PWYPIYTVOLDVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NO6/c1-24-16(21)10-3-5-15(13(7-10)19(22)23)25-8-14(20)9-2-4-11(17)12(18)6-9/h2-7H,8H2,1H3.
What are the key properties of methyl 4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-3-nitrobenzoate?
methyl 4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-3-nitrobenzoate has a molecular weight of 384.17 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-3-nitrobenzoate is sourced from PubChem (CID 60545444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).