5-[(Z)-3-(3-fluoro-4-methoxyphenyl)-2-nitroprop-2-enyl]-1,2,3-trimethoxybenzene

C19H20FNO6 — CID 66572956

IUPAC5-[(Z)-3-(3-fluoro-4-methoxyphenyl)-2-nitroprop-2-enyl]-1,2,3-trimethoxybenzene
SMILESCOc1ccc(/C=C(/Cc2cc(OC)c(OC)c(OC)c2)[N+](=O)[O-])cc1F
InChIInChI=1S/C19H20FNO6/c1-24-16-6-5-12(9-15(16)20)7-14(21(22)23)8-13-10-17(25-2)19(27-4)18(11-13)26-3/h5-7,9-11H,8H2,1-4H3/b14-7-
InChIKeyCKPDEDGQYKJJJC-AUWJEWJLSA-N
MW377.37 g/mol
LogP3.72
Rot. Bonds8

About 5-[(Z)-3-(3-fluoro-4-methoxyphenyl)-2-nitroprop-2-enyl]-1,2,3-trimethoxybenzene

5-[(Z)-3-(3-fluoro-4-methoxyphenyl)-2-nitroprop-2-enyl]-1,2,3-trimethoxybenzene (PubChem CID 66572956) has the molecular formula C19H20FNO6 and a molecular weight of 377.37 g/mol. Its IUPAC name is 5-[(Z)-3-(3-fluoro-4-methoxyphenyl)-2-nitroprop-2-enyl]-1,2,3-trimethoxybenzene.

Molecular Properties

Compound Name5-[(Z)-3-(3-fluoro-4-methoxyphenyl)-2-nitroprop-2-enyl]-1,2,3-trimethoxybenzene
PubChem CID66572956
Molecular FormulaC19H20FNO6
Molecular Weight377.37 g/mol
Exact Mass377.13
IUPAC Name5-[(Z)-3-(3-fluoro-4-methoxyphenyl)-2-nitroprop-2-enyl]-1,2,3-trimethoxybenzene
SMILESCOc1ccc(/C=C(/Cc2cc(OC)c(OC)c(OC)c2)[N+](=O)[O-])cc1F
InChIInChI=1S/C19H20FNO6/c1-24-16-6-5-12(9-15(16)20)7-14(21(22)23)8-13-10-17(25-2)19(27-4)18(11-13)26-3/h5-7,9-11H,8H2,1-4H3/b14-7-
InChIKeyCKPDEDGQYKJJJC-AUWJEWJLSA-N
XLogP3.72
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-3-(3-fluoro-4-methoxyphenyl)-2-nitroprop-2-enyl]-1,2,3-trimethoxybenzene?
The IUPAC name of 5-[(Z)-3-(3-fluoro-4-methoxyphenyl)-2-nitroprop-2-enyl]-1,2,3-trimethoxybenzene (CID 66572956) is 5-[(Z)-3-(3-fluoro-4-methoxyphenyl)-2-nitroprop-2-enyl]-1,2,3-trimethoxybenzene.
What is the SMILES notation for 5-[(Z)-3-(3-fluoro-4-methoxyphenyl)-2-nitroprop-2-enyl]-1,2,3-trimethoxybenzene?
The canonical SMILES for 5-[(Z)-3-(3-fluoro-4-methoxyphenyl)-2-nitroprop-2-enyl]-1,2,3-trimethoxybenzene is COc1ccc(/C=C(/Cc2cc(OC)c(OC)c(OC)c2)[N+](=O)[O-])cc1F.
What is the InChIKey of 5-[(Z)-3-(3-fluoro-4-methoxyphenyl)-2-nitroprop-2-enyl]-1,2,3-trimethoxybenzene?
The InChIKey is CKPDEDGQYKJJJC-AUWJEWJLSA-N. The full InChI is InChI=1S/C19H20FNO6/c1-24-16-6-5-12(9-15(16)20)7-14(21(22)23)8-13-10-17(25-2)19(27-4)18(11-13)26-3/h5-7,9-11H,8H2,1-4H3/b14-7-.
What are the key properties of 5-[(Z)-3-(3-fluoro-4-methoxyphenyl)-2-nitroprop-2-enyl]-1,2,3-trimethoxybenzene?
5-[(Z)-3-(3-fluoro-4-methoxyphenyl)-2-nitroprop-2-enyl]-1,2,3-trimethoxybenzene has a molecular weight of 377.37 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-3-(3-fluoro-4-methoxyphenyl)-2-nitroprop-2-enyl]-1,2,3-trimethoxybenzene is sourced from PubChem (CID 66572956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).