(2-ethoxy-4-formylphenyl) 4-chloro-3-nitrobenzoate

C16H12ClNO6 — CID 804677

IUPAC(2-ethoxy-4-formylphenyl) 4-chloro-3-nitrobenzoate
SMILESCCOc1cc(C=O)ccc1OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H12ClNO6/c1-2-23-15-7-10(9-19)3-6-14(15)24-16(20)11-4-5-12(17)13(8-11)18(21)22/h3-9H,2H2,1H3
InChIKeyOVQHITKUNDXRGD-UHFFFAOYSA-N
MW349.73 g/mol
LogP3.68
Rot. Bonds6

About (2-ethoxy-4-formylphenyl) 4-chloro-3-nitrobenzoate

(2-ethoxy-4-formylphenyl) 4-chloro-3-nitrobenzoate (PubChem CID 804677) has the molecular formula C16H12ClNO6 and a molecular weight of 349.73 g/mol. Its IUPAC name is (2-ethoxy-4-formylphenyl) 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name(2-ethoxy-4-formylphenyl) 4-chloro-3-nitrobenzoate
PubChem CID804677
Molecular FormulaC16H12ClNO6
Molecular Weight349.73 g/mol
Exact Mass349.04
IUPAC Name(2-ethoxy-4-formylphenyl) 4-chloro-3-nitrobenzoate
SMILESCCOc1cc(C=O)ccc1OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H12ClNO6/c1-2-23-15-7-10(9-19)3-6-14(15)24-16(20)11-4-5-12(17)13(8-11)18(21)22/h3-9H,2H2,1H3
InChIKeyOVQHITKUNDXRGD-UHFFFAOYSA-N
XLogP3.68
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.73
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-ethoxy-4-formylphenyl) 4-chloro-3-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-ethoxy-4-formylphenyl) 3-bromo-4-ethoxybenzoate
CID 23013422
(5-formyl-2-nitrophenyl) 3-chlorobenzoate
CID 155923770
(2-ethoxy-4-formylphenyl) 3-bromo-4-propan-2-yloxybenzoate
CID 23012997
(2-ethoxyphenyl) 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 76856945
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-chloro-3-nitrobenzoate
CID 19182157
(2-ethoxy-4-formylphenyl) 2-ethoxybenzoate
CID 23011379
(4-cyano-2-methoxyphenyl) 4-chloro-3-nitrobenzoate
CID 2715573
[2-ethoxy-4-(hydroxyiminomethyl)phenyl] 3-nitrobenzoate
CID 880965
2-(3,4-dichlorophenyl)-1-(4-ethoxy-3-nitrophenyl)ethanone
CID 162090290
4-[(2-ethoxy-4-formylphenoxy)methyl]benzoate
CID 4745695
(E)-1-(4-chloro-3-nitrophenyl)-3-(2-ethoxynaphthalen-1-yl)prop-2-en-1-one
CID 7946441
(2-ethoxy-4-formylphenyl) furan-2-carboxylate
CID 672303

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-4-formylphenyl) 4-chloro-3-nitrobenzoate?
The IUPAC name of (2-ethoxy-4-formylphenyl) 4-chloro-3-nitrobenzoate (CID 804677) is (2-ethoxy-4-formylphenyl) 4-chloro-3-nitrobenzoate.
What is the SMILES notation for (2-ethoxy-4-formylphenyl) 4-chloro-3-nitrobenzoate?
The canonical SMILES for (2-ethoxy-4-formylphenyl) 4-chloro-3-nitrobenzoate is CCOc1cc(C=O)ccc1OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (2-ethoxy-4-formylphenyl) 4-chloro-3-nitrobenzoate?
The InChIKey is OVQHITKUNDXRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO6/c1-2-23-15-7-10(9-19)3-6-14(15)24-16(20)11-4-5-12(17)13(8-11)18(21)22/h3-9H,2H2,1H3.
What are the key properties of (2-ethoxy-4-formylphenyl) 4-chloro-3-nitrobenzoate?
(2-ethoxy-4-formylphenyl) 4-chloro-3-nitrobenzoate has a molecular weight of 349.73 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-4-formylphenyl) 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 804677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).