[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate

C16H11Cl2NO6 — CID 42983016

IUPAC[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H11Cl2NO6/c1-24-15-5-3-10(7-13(15)19(22)23)16(21)25-8-14(20)9-2-4-11(17)12(18)6-9/h2-7H,8H2,1H3
InChIKeyLCCAMHZLGRLQDU-UHFFFAOYSA-N
MW384.17 g/mol
LogP3.95
Rot. Bonds6

About [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate

[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate (PubChem CID 42983016) has the molecular formula C16H11Cl2NO6 and a molecular weight of 384.17 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
PubChem CID42983016
Molecular FormulaC16H11Cl2NO6
Molecular Weight384.17 g/mol
Exact Mass383.00
IUPAC Name[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H11Cl2NO6/c1-24-15-5-3-10(7-13(15)19(22)23)16(21)25-8-14(20)9-2-4-11(17)12(18)6-9/h2-7H,8H2,1H3
InChIKeyLCCAMHZLGRLQDU-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-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471099
methyl 4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-3-nitrobenzoate
CID 60545444
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7489450
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 1332742
[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl] 4-bromobenzoate
CID 1338675
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-methoxy-3-nitrobenzoate
CID 2448007
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 3553741
[2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16796657
2-amino-1-(4-methoxy-3-nitrophenyl)ethanone
CID 7176072
[2-(4-chlorophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9389605
[2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2714915
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 42982960

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
The IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate (CID 42983016) is [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
The canonical SMILES for [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate is COc1ccc(C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
The InChIKey is LCCAMHZLGRLQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NO6/c1-24-15-5-3-10(7-13(15)19(22)23)16(21)25-8-14(20)9-2-4-11(17)12(18)6-9/h2-7H,8H2,1H3.
What are the key properties of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-methoxy-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 [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 42983016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).