4-O-[2-(3-nitrophenyl)ethyl] 1-O-propyl benzene-1,4-dicarboxylate

C19H19NO6 — CID 91720637

IUPAC4-O-[2-(3-nitrophenyl)ethyl] 1-O-propyl benzene-1,4-dicarboxylate
SMILESCCCOC(=O)c1ccc(C(=O)OCCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H19NO6/c1-2-11-25-18(21)15-6-8-16(9-7-15)19(22)26-12-10-14-4-3-5-17(13-14)20(23)24/h3-9,13H,2,10-12H2,1H3
InChIKeySVUDAXGUSNSEAI-UHFFFAOYSA-N
MW357.36 g/mol
LogP3.56
Rot. Bonds8

About 4-O-[2-(3-nitrophenyl)ethyl] 1-O-propyl benzene-1,4-dicarboxylate

4-O-[2-(3-nitrophenyl)ethyl] 1-O-propyl benzene-1,4-dicarboxylate (PubChem CID 91720637) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is 4-O-[2-(3-nitrophenyl)ethyl] 1-O-propyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-(3-nitrophenyl)ethyl] 1-O-propyl benzene-1,4-dicarboxylate
PubChem CID91720637
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name4-O-[2-(3-nitrophenyl)ethyl] 1-O-propyl benzene-1,4-dicarboxylate
SMILESCCCOC(=O)c1ccc(C(=O)OCCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H19NO6/c1-2-11-25-18(21)15-6-8-16(9-7-15)19(22)26-12-10-14-4-3-5-17(13-14)20(23)24/h3-9,13H,2,10-12H2,1H3
InChIKeySVUDAXGUSNSEAI-UHFFFAOYSA-N
XLogP3.56
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.56
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'}

Analyze 4-O-[2-(3-nitrophenyl)ethyl] 1-O-propyl benzene-1,4-dicarboxylate 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

5-O-[2-(3-nitrophenyl)ethyl] 1-O-nonyl pentanedioate
CID 91720015
O-[2-(3-nitrophenyl)ethyl]hydroxylamine
CID 67062828
3,5-dinitrobenzoyl chloride;propyl benzoate
CID 174221155
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-nitrobenzene
CID 14316804
propyl 4-(2,4-dinitroanilino)benzoate
CID 71388032
5-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] pentanedioate
CID 91720009
2-butoxyethyl 4-nitrobenzoate
CID 3018330
2-methoxyethyl 3-(4-nitrobenzoyl)oxybenzoate
CID 17170803
10-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] decanedioate
CID 91720868
propyl 4-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate
CID 4927284
propyl N-(3-nitrophenyl)carbamate
CID 522989

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(3-nitrophenyl)ethyl] 1-O-propyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[2-(3-nitrophenyl)ethyl] 1-O-propyl benzene-1,4-dicarboxylate (CID 91720637) is 4-O-[2-(3-nitrophenyl)ethyl] 1-O-propyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-(3-nitrophenyl)ethyl] 1-O-propyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2-(3-nitrophenyl)ethyl] 1-O-propyl benzene-1,4-dicarboxylate is CCCOC(=O)c1ccc(C(=O)OCCc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-O-[2-(3-nitrophenyl)ethyl] 1-O-propyl benzene-1,4-dicarboxylate?
The InChIKey is SVUDAXGUSNSEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6/c1-2-11-25-18(21)15-6-8-16(9-7-15)19(22)26-12-10-14-4-3-5-17(13-14)20(23)24/h3-9,13H,2,10-12H2,1H3.
What are the key properties of 4-O-[2-(3-nitrophenyl)ethyl] 1-O-propyl benzene-1,4-dicarboxylate?
4-O-[2-(3-nitrophenyl)ethyl] 1-O-propyl benzene-1,4-dicarboxylate has a molecular weight of 357.36 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(3-nitrophenyl)ethyl] 1-O-propyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91720637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).