(2-formyl-4-nitrophenyl) (E)-3-phenylprop-2-enoate

C16H11NO5 — CID 6231337

IUPAC(2-formyl-4-nitrophenyl) (E)-3-phenylprop-2-enoate
SMILESO=Cc1cc([N+](=O)[O-])ccc1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H11NO5/c18-11-13-10-14(17(20)21)7-8-15(13)22-16(19)9-6-12-4-2-1-3-5-12/h1-11H/b9-6+
InChIKeyRKANEAWRVNUTRF-RMKNXTFCSA-N
MW297.27 g/mol
LogP3.03
Rot. Bonds5

About (2-formyl-4-nitrophenyl) (E)-3-phenylprop-2-enoate

(2-formyl-4-nitrophenyl) (E)-3-phenylprop-2-enoate (PubChem CID 6231337) has the molecular formula C16H11NO5 and a molecular weight of 297.27 g/mol. Its IUPAC name is (2-formyl-4-nitrophenyl) (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name(2-formyl-4-nitrophenyl) (E)-3-phenylprop-2-enoate
PubChem CID6231337
Molecular FormulaC16H11NO5
Molecular Weight297.27 g/mol
Exact Mass297.06
IUPAC Name(2-formyl-4-nitrophenyl) (E)-3-phenylprop-2-enoate
SMILESO=Cc1cc([N+](=O)[O-])ccc1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H11NO5/c18-11-13-10-14(17(20)21)7-8-15(13)22-16(19)9-6-12-4-2-1-3-5-12/h1-11H/b9-6+
InChIKeyRKANEAWRVNUTRF-RMKNXTFCSA-N
XLogP3.03
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-formyl-4-nitrophenyl) (E)-3-phenylprop-2-enoate 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

phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-phenylprop-2-enoate
CID 126233950
(2-nitrophenyl) (E)-3-phenylprop-2-enoate
CID 905313
[2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 171978695
[2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-phenylprop-2-enoate
CID 126230030
[2-[(E)-3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126035920
(2-formyl-4-nitrophenyl) 2-methylbenzoate
CID 4922391
[2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]-4-nitrophenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126224631
[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 126230177
[4-nitro-2-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126225321
(2-formyl-4-nitrophenyl) naphthalene-1-carboxylate
CID 4772427
[2-methoxy-4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 3346721

Frequently Asked Questions

What is the IUPAC name of (2-formyl-4-nitrophenyl) (E)-3-phenylprop-2-enoate?
The IUPAC name of (2-formyl-4-nitrophenyl) (E)-3-phenylprop-2-enoate (CID 6231337) is (2-formyl-4-nitrophenyl) (E)-3-phenylprop-2-enoate.
What is the SMILES notation for (2-formyl-4-nitrophenyl) (E)-3-phenylprop-2-enoate?
The canonical SMILES for (2-formyl-4-nitrophenyl) (E)-3-phenylprop-2-enoate is O=Cc1cc([N+](=O)[O-])ccc1OC(=O)/C=C/c1ccccc1.
What is the InChIKey of (2-formyl-4-nitrophenyl) (E)-3-phenylprop-2-enoate?
The InChIKey is RKANEAWRVNUTRF-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H11NO5/c18-11-13-10-14(17(20)21)7-8-15(13)22-16(19)9-6-12-4-2-1-3-5-12/h1-11H/b9-6+.
What are the key properties of (2-formyl-4-nitrophenyl) (E)-3-phenylprop-2-enoate?
(2-formyl-4-nitrophenyl) (E)-3-phenylprop-2-enoate has a molecular weight of 297.27 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-4-nitrophenyl) (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 6231337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).