2-fluoro-1-methoxy-4-(2-nitro-3-phenylprop-1-enyl)benzene

C16H14FNO3 — CID 77055557

IUPAC2-fluoro-1-methoxy-4-(2-nitro-3-phenylprop-1-enyl)benzene
SMILESCOc1ccc(C=C(Cc2ccccc2)[N+](=O)[O-])cc1F
InChIInChI=1S/C16H14FNO3/c1-21-16-8-7-13(11-15(16)17)10-14(18(19)20)9-12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3
InChIKeySCBCFCWEISDQTE-UHFFFAOYSA-N
MW287.29 g/mol
LogP3.69
Rot. Bonds5

About 2-fluoro-1-methoxy-4-(2-nitro-3-phenylprop-1-enyl)benzene

2-fluoro-1-methoxy-4-(2-nitro-3-phenylprop-1-enyl)benzene (PubChem CID 77055557) has the molecular formula C16H14FNO3 and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-fluoro-1-methoxy-4-(2-nitro-3-phenylprop-1-enyl)benzene.

Molecular Properties

Compound Name2-fluoro-1-methoxy-4-(2-nitro-3-phenylprop-1-enyl)benzene
PubChem CID77055557
Molecular FormulaC16H14FNO3
Molecular Weight287.29 g/mol
Exact Mass287.10
IUPAC Name2-fluoro-1-methoxy-4-(2-nitro-3-phenylprop-1-enyl)benzene
SMILESCOc1ccc(C=C(Cc2ccccc2)[N+](=O)[O-])cc1F
InChIInChI=1S/C16H14FNO3/c1-21-16-8-7-13(11-15(16)17)10-14(18(19)20)9-12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3
InChIKeySCBCFCWEISDQTE-UHFFFAOYSA-N
XLogP3.69
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-benzyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 31389237
1,2-difluoro-3-(2-nitro-3-phenylprop-1-enyl)benzene
CID 77004199
3-(3-fluoro-4-methoxyphenyl)-2-hydroxyprop-2-enoic acid
CID 175687198
1,4-dimethyl-2-(2-nitro-3-phenylprop-1-enyl)benzene
CID 76948475
(Z)-6-(3,4-dimethoxyphenyl)-5-nitrohex-5-en-2-one
CID 101395050
(Z)-3-(3-fluoro-4-methoxyphenyl)-2-methylprop-2-enoic acid
CID 75360951
N-ethyl-2-[(3-fluoro-4-methoxyphenyl)methylidene]-3-methylbutan-1-amine
CID 79338705
2-fluoro-4-[(Z)-2-nitrobut-1-enyl]phenol
CID 107693509
(NE)-N-[1-(3-fluoro-4-methoxyphenyl)-2-phenylethylidene]hydroxylamine
CID 19608702
1-fluoro-2-methyl-3-[(Z)-2-nitro-3-phenylprop-2-enyl]benzene
CID 67773637
2-methoxy-4-[(E)-2-nitrobut-1-enyl]-1-prop-2-enoxybenzene
CID 55016454
4-(3-chloro-2-methylprop-1-enyl)-2-fluoro-1-methoxybenzene
CID 79323277

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-methoxy-4-(2-nitro-3-phenylprop-1-enyl)benzene?
The IUPAC name of 2-fluoro-1-methoxy-4-(2-nitro-3-phenylprop-1-enyl)benzene (CID 77055557) is 2-fluoro-1-methoxy-4-(2-nitro-3-phenylprop-1-enyl)benzene.
What is the SMILES notation for 2-fluoro-1-methoxy-4-(2-nitro-3-phenylprop-1-enyl)benzene?
The canonical SMILES for 2-fluoro-1-methoxy-4-(2-nitro-3-phenylprop-1-enyl)benzene is COc1ccc(C=C(Cc2ccccc2)[N+](=O)[O-])cc1F.
What is the InChIKey of 2-fluoro-1-methoxy-4-(2-nitro-3-phenylprop-1-enyl)benzene?
The InChIKey is SCBCFCWEISDQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO3/c1-21-16-8-7-13(11-15(16)17)10-14(18(19)20)9-12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3.
What are the key properties of 2-fluoro-1-methoxy-4-(2-nitro-3-phenylprop-1-enyl)benzene?
2-fluoro-1-methoxy-4-(2-nitro-3-phenylprop-1-enyl)benzene has a molecular weight of 287.29 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-methoxy-4-(2-nitro-3-phenylprop-1-enyl)benzene is sourced from PubChem (CID 77055557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).