ethyl 4-[(4-nitrophenyl)methoxy]benzoate

C16H15NO5 — CID 2725616

IUPACethyl 4-[(4-nitrophenyl)methoxy]benzoate
SMILESCCOC(=O)c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H15NO5/c1-2-21-16(18)13-5-9-15(10-6-13)22-11-12-3-7-14(8-4-12)17(19)20/h3-10H,2,11H2,1H3
InChIKeyHCIONVLJHPOJAT-UHFFFAOYSA-N
MW301.30 g/mol
LogP3.35
Rot. Bonds6

About ethyl 4-[(4-nitrophenyl)methoxy]benzoate

ethyl 4-[(4-nitrophenyl)methoxy]benzoate (PubChem CID 2725616) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is ethyl 4-[(4-nitrophenyl)methoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-nitrophenyl)methoxy]benzoate
PubChem CID2725616
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Nameethyl 4-[(4-nitrophenyl)methoxy]benzoate
SMILESCCOC(=O)c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H15NO5/c1-2-21-16(18)13-5-9-15(10-6-13)22-11-12-3-7-14(8-4-12)17(19)20/h3-10H,2,11H2,1H3
InChIKeyHCIONVLJHPOJAT-UHFFFAOYSA-N
XLogP3.35
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[(4-nitrophenyl)methoxy]benzoate 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-(4-Nitrophenyl)-4H-chromen-4-one
CID 622510
4'-Carboethoxyphenyl 4-guanidinobenzoate hydrochloride
CID 3033741
1-[4-(4-Nitrophenoxy)phenyl]ethanone
CID 238604
4-(4-Nitrobenzyloxy)benzaldehyde
CID 735836
4-Nitro-benzoic acid phenyl ester
CID 95884
4-Methoxy-4'-nitrobenzophenone
CID 347772
2,2-Dimethyl-7-[(4-nitrobenzyl)oxy]chroman-4-one
CID 2728601
4-(Methoxycarbonyl)phenyl 4-carbamimidamidobenzoate--hydrogen chloride (1/1)
CID 13245401
4-Nitrophenyl 4-nitrobenzoate
CID 347061
Benzoic acid, 4-nitrophenyl ester
CID 70396
4-Methoxy-2-nitrobenzoic acid
CID 288657
4-(4-Nitrophenoxy)benzoic acid
CID 292066

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-nitrophenyl)methoxy]benzoate?
The IUPAC name of ethyl 4-[(4-nitrophenyl)methoxy]benzoate (CID 2725616) is ethyl 4-[(4-nitrophenyl)methoxy]benzoate.
What is the SMILES notation for ethyl 4-[(4-nitrophenyl)methoxy]benzoate?
The canonical SMILES for ethyl 4-[(4-nitrophenyl)methoxy]benzoate is CCOC(=O)c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of ethyl 4-[(4-nitrophenyl)methoxy]benzoate?
The InChIKey is HCIONVLJHPOJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-2-21-16(18)13-5-9-15(10-6-13)22-11-12-3-7-14(8-4-12)17(19)20/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 4-[(4-nitrophenyl)methoxy]benzoate?
ethyl 4-[(4-nitrophenyl)methoxy]benzoate has a molecular weight of 301.30 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-nitrophenyl)methoxy]benzoate is sourced from PubChem (CID 2725616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).