methyl 3-(2-chloro-4-nitrobenzoyl)-4-methoxybenzoate

C16H12ClNO6 — CID 67314034

IUPACmethyl 3-(2-chloro-4-nitrobenzoyl)-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(C(=O)c2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C16H12ClNO6/c1-23-14-6-3-9(16(20)24-2)7-12(14)15(19)11-5-4-10(18(21)22)8-13(11)17/h3-8H,1-2H3
InChIKeyQULCOFJRKFEDHP-UHFFFAOYSA-N
MW349.73 g/mol
LogP3.27
Rot. Bonds5

About methyl 3-(2-chloro-4-nitrobenzoyl)-4-methoxybenzoate

methyl 3-(2-chloro-4-nitrobenzoyl)-4-methoxybenzoate (PubChem CID 67314034) has the molecular formula C16H12ClNO6 and a molecular weight of 349.73 g/mol. Its IUPAC name is methyl 3-(2-chloro-4-nitrobenzoyl)-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-(2-chloro-4-nitrobenzoyl)-4-methoxybenzoate
PubChem CID67314034
Molecular FormulaC16H12ClNO6
Molecular Weight349.73 g/mol
Exact Mass349.04
IUPAC Namemethyl 3-(2-chloro-4-nitrobenzoyl)-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(C(=O)c2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C16H12ClNO6/c1-23-14-6-3-9(16(20)24-2)7-12(14)15(19)11-5-4-10(18(21)22)8-13(11)17/h3-8H,1-2H3
InChIKeyQULCOFJRKFEDHP-UHFFFAOYSA-N
XLogP3.27
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.73
LogP ≤ 53.27
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

methyl 3-(4-bromo-2-chlorobenzoyl)-4-methoxybenzoate
CID 67314174
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
(2-chloro-4-methoxyphenyl)-(4-nitrophenyl)methanone
CID 12585195
dimethyl 2-[[2-(2-chloro-5-nitroanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108513485
methyl 2-methoxy-5-(4-nitrophenyl)benzoate
CID 69207939
methyl 3-acetyl-4-methoxybenzoate
CID 10798398
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
ethane;methyl 3-[[(E)-N-chloro-C-(4-nitrophenyl)carbonimidoyl]amino]-4-methoxybenzoate
CID 142926020
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
[(2R)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7312689
[(2S)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7312688
methyl 3-[[amino-(4-nitrophenyl)methylidene]amino]-4-methoxybenzoate
CID 69119159

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloro-4-nitrobenzoyl)-4-methoxybenzoate?
The IUPAC name of methyl 3-(2-chloro-4-nitrobenzoyl)-4-methoxybenzoate (CID 67314034) is methyl 3-(2-chloro-4-nitrobenzoyl)-4-methoxybenzoate.
What is the SMILES notation for methyl 3-(2-chloro-4-nitrobenzoyl)-4-methoxybenzoate?
The canonical SMILES for methyl 3-(2-chloro-4-nitrobenzoyl)-4-methoxybenzoate is COC(=O)c1ccc(OC)c(C(=O)c2ccc([N+](=O)[O-])cc2Cl)c1.
What is the InChIKey of methyl 3-(2-chloro-4-nitrobenzoyl)-4-methoxybenzoate?
The InChIKey is QULCOFJRKFEDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO6/c1-23-14-6-3-9(16(20)24-2)7-12(14)15(19)11-5-4-10(18(21)22)8-13(11)17/h3-8H,1-2H3.
What are the key properties of methyl 3-(2-chloro-4-nitrobenzoyl)-4-methoxybenzoate?
methyl 3-(2-chloro-4-nitrobenzoyl)-4-methoxybenzoate has a molecular weight of 349.73 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloro-4-nitrobenzoyl)-4-methoxybenzoate is sourced from PubChem (CID 67314034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).