[5-[(Z)-2-(2,3-diamino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol

C18H22N2O4 — CID 118421895

IUPAC[5-[(Z)-2-(2,3-diamino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol
SMILESCOc1ccc(/C=C\c2cc(CO)c(CO)c(OC)c2)c(N)c1N
InChIInChI=1S/C18H22N2O4/c1-23-15-6-5-12(17(19)18(15)20)4-3-11-7-13(9-21)14(10-22)16(8-11)24-2/h3-8,21-22H,9-10,19-20H2,1-2H3/b4-3-
InChIKeyHNKRJNLADOUWAE-ARJAWSKDSA-N
MW330.38 g/mol
LogP2.02
Rot. Bonds6

About [5-[(Z)-2-(2,3-diamino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol

[5-[(Z)-2-(2,3-diamino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol (PubChem CID 118421895) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is [5-[(Z)-2-(2,3-diamino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol.

Molecular Properties

Compound Name[5-[(Z)-2-(2,3-diamino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol
PubChem CID118421895
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name[5-[(Z)-2-(2,3-diamino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol
SMILESCOc1ccc(/C=C\c2cc(CO)c(CO)c(OC)c2)c(N)c1N
InChIInChI=1S/C18H22N2O4/c1-23-15-6-5-12(17(19)18(15)20)4-3-11-7-13(9-21)14(10-22)16(8-11)24-2/h3-8,21-22H,9-10,19-20H2,1-2H3/b4-3-
InChIKeyHNKRJNLADOUWAE-ARJAWSKDSA-N
XLogP2.02
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-[(Z)-2-(4-methoxy-3-methylphenyl)ethenyl]phenyl]methanol
CID 58173633
3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diamine
CID 22349249
2-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-5-methoxybenzene-1,4-diol
CID 123744065
[3-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-hydroxy-6-methoxyphenyl] dihydrogen phosphate
CID 123363099
4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(hydroxymethyl)-5-iodophenol
CID 118421918
[2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-2-nitrophenyl)ethenyl]phenyl]methanol
CID 123338497
(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] methyl hydrogen phosphate
CID 118421920
3-[(Z)-2-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]ethenyl]-2,6-dimethoxyphenol
CID 89269608
[2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-3,5-dinitrophenyl)ethenyl]phenyl]methanol
CID 123748761
5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(oxiran-2-yl)phenol
CID 89014921

Frequently Asked Questions

What is the IUPAC name of [5-[(Z)-2-(2,3-diamino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol?
The IUPAC name of [5-[(Z)-2-(2,3-diamino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol (CID 118421895) is [5-[(Z)-2-(2,3-diamino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol.
What is the SMILES notation for [5-[(Z)-2-(2,3-diamino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol?
The canonical SMILES for [5-[(Z)-2-(2,3-diamino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol is COc1ccc(/C=C\c2cc(CO)c(CO)c(OC)c2)c(N)c1N.
What is the InChIKey of [5-[(Z)-2-(2,3-diamino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol?
The InChIKey is HNKRJNLADOUWAE-ARJAWSKDSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-23-15-6-5-12(17(19)18(15)20)4-3-11-7-13(9-21)14(10-22)16(8-11)24-2/h3-8,21-22H,9-10,19-20H2,1-2H3/b4-3-.
What are the key properties of [5-[(Z)-2-(2,3-diamino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol?
[5-[(Z)-2-(2,3-diamino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol has a molecular weight of 330.38 g/mol, XLogP of 2.02, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(Z)-2-(2,3-diamino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol is sourced from PubChem (CID 118421895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).