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

C18H18N2O8 — CID 123748761

IUPAC[2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-3,5-dinitrophenyl)ethenyl]phenyl]methanol
SMILESCOc1cc(C=Cc2cc([N+](=O)[O-])c(OC)c([N+](=O)[O-])c2)cc(CO)c1CO
InChIInChI=1S/C18H18N2O8/c1-27-17-8-11(5-13(9-21)14(17)10-22)3-4-12-6-15(19(23)24)18(28-2)16(7-12)20(25)26/h3-8,21-22H,9-10H2,1-2H3
InChIKeyRWMRGQQUHHEMNJ-UHFFFAOYSA-N
MW390.35 g/mol
LogP2.68
Rot. Bonds8

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

[2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-3,5-dinitrophenyl)ethenyl]phenyl]methanol (PubChem CID 123748761) has the molecular formula C18H18N2O8 and a molecular weight of 390.35 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-3,5-dinitrophenyl)ethenyl]phenyl]methanol.

Molecular Properties

Compound Name[2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-3,5-dinitrophenyl)ethenyl]phenyl]methanol
PubChem CID123748761
Molecular FormulaC18H18N2O8
Molecular Weight390.35 g/mol
Exact Mass390.11
IUPAC Name[2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-3,5-dinitrophenyl)ethenyl]phenyl]methanol
SMILESCOc1cc(C=Cc2cc([N+](=O)[O-])c(OC)c([N+](=O)[O-])c2)cc(CO)c1CO
InChIInChI=1S/C18H18N2O8/c1-27-17-8-11(5-13(9-21)14(17)10-22)3-4-12-6-15(19(23)24)18(28-2)16(7-12)20(25)26/h3-8,21-22H,9-10H2,1-2H3
InChIKeyRWMRGQQUHHEMNJ-UHFFFAOYSA-N
XLogP2.68
TPSA145.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

[2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-2-nitrophenyl)ethenyl]phenyl]methanol
CID 123338497
[2-(hydroxymethyl)-3-methoxy-5-[(Z)-2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]phenyl]methanol
CID 89207407
(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid
CID 155606413
[2-(hydroxymethyl)-3-methoxy-5-[(Z)-2-(4-methoxy-3-methylphenyl)ethenyl]phenyl]methanol
CID 58173633
(E)-3-(3,4-dimethoxy-5-nitrophenyl)prop-2-enoyl chloride
CID 118892493
2-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-5-methoxybenzene-1,4-diol
CID 123744065
[5-[2-(2-amino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol
CID 123340958
1,2,3-trimethoxy-5-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]benzene
CID 10616322
[5-[(Z)-2-(2,3-diamino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol
CID 118421895
4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(hydroxymethyl)-5-iodophenol
CID 118421918
(E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[3-hydroxy-2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359833
[3-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-hydroxy-6-methoxyphenyl] dihydrogen phosphate
CID 123363099

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-3,5-dinitrophenyl)ethenyl]phenyl]methanol?
The IUPAC name of [2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-3,5-dinitrophenyl)ethenyl]phenyl]methanol (CID 123748761) is [2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-3,5-dinitrophenyl)ethenyl]phenyl]methanol.
What is the SMILES notation for [2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-3,5-dinitrophenyl)ethenyl]phenyl]methanol?
The canonical SMILES for [2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-3,5-dinitrophenyl)ethenyl]phenyl]methanol is COc1cc(C=Cc2cc([N+](=O)[O-])c(OC)c([N+](=O)[O-])c2)cc(CO)c1CO.
What is the InChIKey of [2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-3,5-dinitrophenyl)ethenyl]phenyl]methanol?
The InChIKey is RWMRGQQUHHEMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O8/c1-27-17-8-11(5-13(9-21)14(17)10-22)3-4-12-6-15(19(23)24)18(28-2)16(7-12)20(25)26/h3-8,21-22H,9-10H2,1-2H3.
What are the key properties of [2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-3,5-dinitrophenyl)ethenyl]phenyl]methanol?
[2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-3,5-dinitrophenyl)ethenyl]phenyl]methanol has a molecular weight of 390.35 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-3,5-dinitrophenyl)ethenyl]phenyl]methanol is sourced from PubChem (CID 123748761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).