[2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-2-nitrophenyl)ethenyl]phenyl]methanol

C18H19NO6 — CID 123338497

IUPAC[2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-2-nitrophenyl)ethenyl]phenyl]methanol
SMILESCOc1ccc(C=Cc2cc(CO)c(CO)c(OC)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19NO6/c1-24-15-6-5-13(17(9-15)19(22)23)4-3-12-7-14(10-20)16(11-21)18(8-12)25-2/h3-9,20-21H,10-11H2,1-2H3
InChIKeyIPZGKZMYJDEIIU-UHFFFAOYSA-N
MW345.35 g/mol
LogP2.77
Rot. Bonds7

About [2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-2-nitrophenyl)ethenyl]phenyl]methanol

[2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-2-nitrophenyl)ethenyl]phenyl]methanol (PubChem CID 123338497) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-2-nitrophenyl)ethenyl]phenyl]methanol.

Molecular Properties

Compound Name[2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-2-nitrophenyl)ethenyl]phenyl]methanol
PubChem CID123338497
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name[2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-2-nitrophenyl)ethenyl]phenyl]methanol
SMILESCOc1ccc(C=Cc2cc(CO)c(CO)c(OC)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19NO6/c1-24-15-6-5-13(17(9-15)19(22)23)4-3-12-7-14(10-20)16(11-21)18(8-12)25-2/h3-9,20-21H,10-11H2,1-2H3
InChIKeyIPZGKZMYJDEIIU-UHFFFAOYSA-N
XLogP2.77
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.77
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'}

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Related Compounds

[5-[2-(2-amino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol
CID 123340958
[2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-3,5-dinitrophenyl)ethenyl]phenyl]methanol
CID 123748761
1-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]-4-methoxy-2-nitrobenzene
CID 25050646
[2-(hydroxymethyl)-3-methoxy-5-[(Z)-2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]phenyl]methanol
CID 89207407
[5-[(Z)-2-(2,3-diamino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol
CID 118421895
4-(4-methoxy-2-nitrophenyl)but-3-en-1-ol
CID 170477231
1-[2-(2,4-dimethoxyphenyl)ethenyl]-2,4-dinitrobenzene
CID 4178347
2-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-5-methoxybenzene-1,4-diol
CID 123744065
1-(3-bromoprop-1-enyl)-4-methoxy-2-nitrobenzene
CID 68696051
[3-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-hydroxy-6-methoxyphenyl] dihydrogen phosphate
CID 123363099
[2-(hydroxymethyl)-3-methoxy-5-[(Z)-2-(4-methoxy-3-methylphenyl)ethenyl]phenyl]methanol
CID 58173633
methyl (Z)-3-(4-methoxy-2-nitrophenyl)prop-2-enoate
CID 140551592

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-2-nitrophenyl)ethenyl]phenyl]methanol?
The IUPAC name of [2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-2-nitrophenyl)ethenyl]phenyl]methanol (CID 123338497) is [2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-2-nitrophenyl)ethenyl]phenyl]methanol.
What is the SMILES notation for [2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-2-nitrophenyl)ethenyl]phenyl]methanol?
The canonical SMILES for [2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-2-nitrophenyl)ethenyl]phenyl]methanol is COc1ccc(C=Cc2cc(CO)c(CO)c(OC)c2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-2-nitrophenyl)ethenyl]phenyl]methanol?
The InChIKey is IPZGKZMYJDEIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6/c1-24-15-6-5-13(17(9-15)19(22)23)4-3-12-7-14(10-20)16(11-21)18(8-12)25-2/h3-9,20-21H,10-11H2,1-2H3.
What are the key properties of [2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-2-nitrophenyl)ethenyl]phenyl]methanol?
[2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-2-nitrophenyl)ethenyl]phenyl]methanol has a molecular weight of 345.35 g/mol, XLogP of 2.77, 7 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-[2-(4-methoxy-2-nitrophenyl)ethenyl]phenyl]methanol is sourced from PubChem (CID 123338497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).