methyl (E)-2-(3-fluorophenyl)-3-(2-nitrophenyl)prop-2-enoate

C16H12FNO4 — CID 10542304

IUPACmethyl (E)-2-(3-fluorophenyl)-3-(2-nitrophenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1[N+](=O)[O-])c1cccc(F)c1
InChIInChI=1S/C16H12FNO4/c1-22-16(19)14(11-6-4-7-13(17)9-11)10-12-5-2-3-8-15(12)18(20)21/h2-10H,1H3/b14-10+
InChIKeyQZTFESRYQQCHCY-GXDHUFHOSA-N
MW301.27 g/mol
LogP3.45
Rot. Bonds4

About methyl (E)-2-(3-fluorophenyl)-3-(2-nitrophenyl)prop-2-enoate

methyl (E)-2-(3-fluorophenyl)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 10542304) has the molecular formula C16H12FNO4 and a molecular weight of 301.27 g/mol. Its IUPAC name is methyl (E)-2-(3-fluorophenyl)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(3-fluorophenyl)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID10542304
Molecular FormulaC16H12FNO4
Molecular Weight301.27 g/mol
Exact Mass301.08
IUPAC Namemethyl (E)-2-(3-fluorophenyl)-3-(2-nitrophenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1[N+](=O)[O-])c1cccc(F)c1
InChIInChI=1S/C16H12FNO4/c1-22-16(19)14(11-6-4-7-13(17)9-11)10-12-5-2-3-8-15(12)18(20)21/h2-10H,1H3/b14-10+
InChIKeyQZTFESRYQQCHCY-GXDHUFHOSA-N
XLogP3.45
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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': 'stilbene', 'substructure': 'N/A'}

Analyze methyl (E)-2-(3-fluorophenyl)-3-(2-nitrophenyl)prop-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

methyl (E)-3-(2-aminophenyl)-2-(3-fluorophenyl)prop-2-enoate
CID 10852277
methyl (Z)-2-hydroxy-3-(2-nitrophenyl)prop-2-enoate
CID 164745403
(Z)-2-[3-[(Z)-1-carboxy-2-(2-nitrophenyl)ethenyl]phenyl]-3-(2-nitrophenyl)prop-2-enoic acid
CID 95564604
methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 2259865
ethyl 3-(2-nitrophenyl)-2-phenylprop-2-enoate
CID 54552089
methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-3-(2-nitrophenyl)prop-2-enyl]disulfanyl]methyl]-3-(2-nitrophenyl)prop-2-enoate
CID 24773871
tert-butyl (E)-2-(3-fluorophenyl)-3-nitroprop-2-enoate
CID 177432678
2-(2-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enoic acid
CID 54099002
methyl (E)-3-(2-bromo-4-methylphenyl)-2-(2-nitrophenyl)prop-2-enoate
CID 54770542
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612386
ethyl (Z)-2-fluoro-3-(2-nitrophenyl)prop-2-enoate
CID 121222967
3-[(2-nitrophenyl)methylidene]pentane-2,4-dione
CID 5077888

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(3-fluorophenyl)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of methyl (E)-2-(3-fluorophenyl)-3-(2-nitrophenyl)prop-2-enoate (CID 10542304) is methyl (E)-2-(3-fluorophenyl)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-(3-fluorophenyl)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-(3-fluorophenyl)-3-(2-nitrophenyl)prop-2-enoate is COC(=O)/C(=C/c1ccccc1[N+](=O)[O-])c1cccc(F)c1.
What is the InChIKey of methyl (E)-2-(3-fluorophenyl)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is QZTFESRYQQCHCY-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H12FNO4/c1-22-16(19)14(11-6-4-7-13(17)9-11)10-12-5-2-3-8-15(12)18(20)21/h2-10H,1H3/b14-10+.
What are the key properties of methyl (E)-2-(3-fluorophenyl)-3-(2-nitrophenyl)prop-2-enoate?
methyl (E)-2-(3-fluorophenyl)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 301.27 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(3-fluorophenyl)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 10542304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).