1-[(Z)-2-[4-(1,1-difluoroethyl)phenyl]ethenyl]-3,4,5-trimethoxy-2-nitrobenzene

C19H19F2NO5 — CID 175227259

IUPAC1-[(Z)-2-[4-(1,1-difluoroethyl)phenyl]ethenyl]-3,4,5-trimethoxy-2-nitrobenzene
SMILESCOc1cc(/C=C\c2ccc(C(C)(F)F)cc2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C19H19F2NO5/c1-19(20,21)14-9-6-12(7-10-14)5-8-13-11-15(25-2)17(26-3)18(27-4)16(13)22(23)24/h5-11H,1-4H3/b8-5-
InChIKeyOTTAJFXTAPLNOT-YVMONPNESA-N
MW379.36 g/mol
LogP4.90
Rot. Bonds7

About 1-[(Z)-2-[4-(1,1-difluoroethyl)phenyl]ethenyl]-3,4,5-trimethoxy-2-nitrobenzene

1-[(Z)-2-[4-(1,1-difluoroethyl)phenyl]ethenyl]-3,4,5-trimethoxy-2-nitrobenzene (PubChem CID 175227259) has the molecular formula C19H19F2NO5 and a molecular weight of 379.36 g/mol. Its IUPAC name is 1-[(Z)-2-[4-(1,1-difluoroethyl)phenyl]ethenyl]-3,4,5-trimethoxy-2-nitrobenzene.

Molecular Properties

Compound Name1-[(Z)-2-[4-(1,1-difluoroethyl)phenyl]ethenyl]-3,4,5-trimethoxy-2-nitrobenzene
PubChem CID175227259
Molecular FormulaC19H19F2NO5
Molecular Weight379.36 g/mol
Exact Mass379.12
IUPAC Name1-[(Z)-2-[4-(1,1-difluoroethyl)phenyl]ethenyl]-3,4,5-trimethoxy-2-nitrobenzene
SMILESCOc1cc(/C=C\c2ccc(C(C)(F)F)cc2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C19H19F2NO5/c1-19(20,21)14-9-6-12(7-10-14)5-8-13-11-15(25-2)17(26-3)18(27-4)16(13)22(23)24/h5-11H,1-4H3/b8-5-
InChIKeyOTTAJFXTAPLNOT-YVMONPNESA-N
XLogP4.90
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-[4-(1,1-difluoroethyl)phenyl]ethenyl]-3,4,5-trimethoxy-2-nitrobenzene?
The IUPAC name of 1-[(Z)-2-[4-(1,1-difluoroethyl)phenyl]ethenyl]-3,4,5-trimethoxy-2-nitrobenzene (CID 175227259) is 1-[(Z)-2-[4-(1,1-difluoroethyl)phenyl]ethenyl]-3,4,5-trimethoxy-2-nitrobenzene.
What is the SMILES notation for 1-[(Z)-2-[4-(1,1-difluoroethyl)phenyl]ethenyl]-3,4,5-trimethoxy-2-nitrobenzene?
The canonical SMILES for 1-[(Z)-2-[4-(1,1-difluoroethyl)phenyl]ethenyl]-3,4,5-trimethoxy-2-nitrobenzene is COc1cc(/C=C\c2ccc(C(C)(F)F)cc2)c([N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of 1-[(Z)-2-[4-(1,1-difluoroethyl)phenyl]ethenyl]-3,4,5-trimethoxy-2-nitrobenzene?
The InChIKey is OTTAJFXTAPLNOT-YVMONPNESA-N. The full InChI is InChI=1S/C19H19F2NO5/c1-19(20,21)14-9-6-12(7-10-14)5-8-13-11-15(25-2)17(26-3)18(27-4)16(13)22(23)24/h5-11H,1-4H3/b8-5-.
What are the key properties of 1-[(Z)-2-[4-(1,1-difluoroethyl)phenyl]ethenyl]-3,4,5-trimethoxy-2-nitrobenzene?
1-[(Z)-2-[4-(1,1-difluoroethyl)phenyl]ethenyl]-3,4,5-trimethoxy-2-nitrobenzene has a molecular weight of 379.36 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-[4-(1,1-difluoroethyl)phenyl]ethenyl]-3,4,5-trimethoxy-2-nitrobenzene is sourced from PubChem (CID 175227259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).