[2-(hydroxymethyl)-3-methoxy-5-[(Z)-2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]phenyl]methanol

C19H18F3NO6 — CID 89207407

IUPAC[2-(hydroxymethyl)-3-methoxy-5-[(Z)-2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]phenyl]methanol
SMILESCOc1cc(/C=C\c2ccc(OCC(F)(F)F)c([N+](=O)[O-])c2)cc(CO)c1CO
InChIInChI=1S/C19H18F3NO6/c1-28-18-8-13(6-14(9-24)15(18)10-25)3-2-12-4-5-17(16(7-12)23(26)27)29-11-19(20,21)22/h2-8,24-25H,9-11H2,1H3/b3-2-
InChIKeyABGHYNBQZODGOU-IHWYPQMZSA-N
MW413.35 g/mol
LogP3.70
Rot. Bonds8

About [2-(hydroxymethyl)-3-methoxy-5-[(Z)-2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]phenyl]methanol

[2-(hydroxymethyl)-3-methoxy-5-[(Z)-2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]phenyl]methanol (PubChem CID 89207407) has the molecular formula C19H18F3NO6 and a molecular weight of 413.35 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-methoxy-5-[(Z)-2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]phenyl]methanol.

Molecular Properties

Compound Name[2-(hydroxymethyl)-3-methoxy-5-[(Z)-2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]phenyl]methanol
PubChem CID89207407
Molecular FormulaC19H18F3NO6
Molecular Weight413.35 g/mol
Exact Mass413.11
IUPAC Name[2-(hydroxymethyl)-3-methoxy-5-[(Z)-2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]phenyl]methanol
SMILESCOc1cc(/C=C\c2ccc(OCC(F)(F)F)c([N+](=O)[O-])c2)cc(CO)c1CO
InChIInChI=1S/C19H18F3NO6/c1-28-18-8-13(6-14(9-24)15(18)10-25)3-2-12-4-5-17(16(7-12)23(26)27)29-11-19(20,21)22/h2-8,24-25H,9-11H2,1H3/b3-2-
InChIKeyABGHYNBQZODGOU-IHWYPQMZSA-N
XLogP3.70
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 53.70
H-Bond Donors ≤ 52
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [2-(hydroxymethyl)-3-methoxy-5-[(Z)-2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]phenyl]methanol 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

[2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-3,5-dinitrophenyl)ethenyl]phenyl]methanol
CID 123748761
[2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-2-nitrophenyl)ethenyl]phenyl]methanol
CID 123338497
[2-(hydroxymethyl)-3-methoxy-5-[(Z)-2-(4-methoxy-3-methylphenyl)ethenyl]phenyl]methanol
CID 58173633
[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenyl] methyl hydrogen phosphate
CID 118421920
1,3-bis(methoxymethoxy)-5-[(E)-2-[4-(methoxymethoxy)-3-nitrophenyl]ethenyl]-2-(3-methylbut-2-enyl)benzene
CID 68976724
2-[3-methoxy-5-[(E)-2-(4-methoxy-3-nitrophenyl)ethenyl]phenoxy]acetic acid
CID 25050822
3-methoxy-5-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]phenol
CID 25050820
4-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]-1,2-dimethylbenzene
CID 11000537
[5-[(Z)-2-(2,3-diamino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol
CID 118421895
(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid
CID 155606413
[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenyl] cyclohexyl hydrogen phosphate
CID 118421929
5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzaldehyde
CID 43311615

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-methoxy-5-[(Z)-2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]phenyl]methanol?
The IUPAC name of [2-(hydroxymethyl)-3-methoxy-5-[(Z)-2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]phenyl]methanol (CID 89207407) is [2-(hydroxymethyl)-3-methoxy-5-[(Z)-2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]phenyl]methanol.
What is the SMILES notation for [2-(hydroxymethyl)-3-methoxy-5-[(Z)-2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]phenyl]methanol?
The canonical SMILES for [2-(hydroxymethyl)-3-methoxy-5-[(Z)-2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]phenyl]methanol is COc1cc(/C=C\c2ccc(OCC(F)(F)F)c([N+](=O)[O-])c2)cc(CO)c1CO.
What is the InChIKey of [2-(hydroxymethyl)-3-methoxy-5-[(Z)-2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]phenyl]methanol?
The InChIKey is ABGHYNBQZODGOU-IHWYPQMZSA-N. The full InChI is InChI=1S/C19H18F3NO6/c1-28-18-8-13(6-14(9-24)15(18)10-25)3-2-12-4-5-17(16(7-12)23(26)27)29-11-19(20,21)22/h2-8,24-25H,9-11H2,1H3/b3-2-.
What are the key properties of [2-(hydroxymethyl)-3-methoxy-5-[(Z)-2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]phenyl]methanol?
[2-(hydroxymethyl)-3-methoxy-5-[(Z)-2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]phenyl]methanol has a molecular weight of 413.35 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-3-methoxy-5-[(Z)-2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]phenyl]methanol is sourced from PubChem (CID 89207407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).