ethyl 4-nitro-2-[(E)-2-phenylethenyl]benzoate

C17H15NO4 — CID 21190867

IUPACethyl 4-nitro-2-[(E)-2-phenylethenyl]benzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])cc1/C=C/c1ccccc1
InChIInChI=1S/C17H15NO4/c1-2-22-17(19)16-11-10-15(18(20)21)12-14(16)9-8-13-6-4-3-5-7-13/h3-12H,2H2,1H3/b9-8+
InChIKeyPIKTUGQROMNDHG-CMDGGOBGSA-N
MW297.31 g/mol
LogP3.94
Rot. Bonds5

About ethyl 4-nitro-2-[(E)-2-phenylethenyl]benzoate

ethyl 4-nitro-2-[(E)-2-phenylethenyl]benzoate (PubChem CID 21190867) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is ethyl 4-nitro-2-[(E)-2-phenylethenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-nitro-2-[(E)-2-phenylethenyl]benzoate
PubChem CID21190867
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Nameethyl 4-nitro-2-[(E)-2-phenylethenyl]benzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])cc1/C=C/c1ccccc1
InChIInChI=1S/C17H15NO4/c1-2-22-17(19)16-11-10-15(18(20)21)12-14(16)9-8-13-6-4-3-5-7-13/h3-12H,2H2,1H3/b9-8+
InChIKeyPIKTUGQROMNDHG-CMDGGOBGSA-N
XLogP3.94
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-nitro-2-(2-phenylethenyl)benzoate
CID 70188435
1-methyl-4-nitro-2-(2-phenylethenyl)benzene
CID 816813
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
ethyl 4-nitro-2-(3-oxopropyl)benzoate
CID 134644320
ethyl 5-nitro-2-(2-phenylhydrazinyl)benzoate
CID 125464465
ethyl 2-(N-aminoanilino)-5-nitrobenzoate
CID 71540909
methyl 2-[(E)-2-(4-nitrophenyl)ethenyl]benzoate
CID 6300586
ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid
CID 162132016
ethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid
CID 158664994
ethyl 2-(4-nitrobenzoyl)benzoate
CID 24722830
ethyl 4-(2-amino-5-nitrophenyl)but-3-enoate
CID 170796488
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619

Frequently Asked Questions

What is the IUPAC name of ethyl 4-nitro-2-[(E)-2-phenylethenyl]benzoate?
The IUPAC name of ethyl 4-nitro-2-[(E)-2-phenylethenyl]benzoate (CID 21190867) is ethyl 4-nitro-2-[(E)-2-phenylethenyl]benzoate.
What is the SMILES notation for ethyl 4-nitro-2-[(E)-2-phenylethenyl]benzoate?
The canonical SMILES for ethyl 4-nitro-2-[(E)-2-phenylethenyl]benzoate is CCOC(=O)c1ccc([N+](=O)[O-])cc1/C=C/c1ccccc1.
What is the InChIKey of ethyl 4-nitro-2-[(E)-2-phenylethenyl]benzoate?
The InChIKey is PIKTUGQROMNDHG-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H15NO4/c1-2-22-17(19)16-11-10-15(18(20)21)12-14(16)9-8-13-6-4-3-5-7-13/h3-12H,2H2,1H3/b9-8+.
What are the key properties of ethyl 4-nitro-2-[(E)-2-phenylethenyl]benzoate?
ethyl 4-nitro-2-[(E)-2-phenylethenyl]benzoate has a molecular weight of 297.31 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-nitro-2-[(E)-2-phenylethenyl]benzoate is sourced from PubChem (CID 21190867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).