[5-[2-(2-amino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol

C18H21NO4 — CID 123340958

IUPAC[5-[2-(2-amino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol
SMILESCOc1ccc(C=Cc2cc(CO)c(CO)c(OC)c2)c(N)c1
InChIInChI=1S/C18H21NO4/c1-22-15-6-5-13(17(19)9-15)4-3-12-7-14(10-20)16(11-21)18(8-12)23-2/h3-9,20-21H,10-11,19H2,1-2H3
InChIKeyZPSLMKGYEFSHFI-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.44
Rot. Bonds6

About [5-[2-(2-amino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol

[5-[2-(2-amino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol (PubChem CID 123340958) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is [5-[2-(2-amino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol.

Molecular Properties

Compound Name[5-[2-(2-amino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol
PubChem CID123340958
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name[5-[2-(2-amino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol
SMILESCOc1ccc(C=Cc2cc(CO)c(CO)c(OC)c2)c(N)c1
InChIInChI=1S/C18H21NO4/c1-22-15-6-5-13(17(19)9-15)4-3-12-7-14(10-20)16(11-21)18(8-12)23-2/h3-9,20-21H,10-11,19H2,1-2H3
InChIKeyZPSLMKGYEFSHFI-UHFFFAOYSA-N
XLogP2.44
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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
[5-[(Z)-2-(2,3-diamino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol
CID 118421895
2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-5-methoxyaniline
CID 69247793
2-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-5-methoxybenzene-1,4-diol
CID 123744065
[2-(hydroxymethyl)-3-methoxy-5-[(Z)-2-(4-methoxy-3-methylphenyl)ethenyl]phenyl]methanol
CID 58173633
4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(hydroxymethyl)-5-iodophenol
CID 118421918
[3-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-hydroxy-6-methoxyphenyl] dihydrogen phosphate
CID 123363099
(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid
CID 155606413
[2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-3,5-dinitrophenyl)ethenyl]phenyl]methanol
CID 123748761
4-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-2,6-dimethoxyphenol
CID 72723773
[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

Frequently Asked Questions

What is the IUPAC name of [5-[2-(2-amino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol?
The IUPAC name of [5-[2-(2-amino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol (CID 123340958) is [5-[2-(2-amino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol.
What is the SMILES notation for [5-[2-(2-amino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol?
The canonical SMILES for [5-[2-(2-amino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol is COc1ccc(C=Cc2cc(CO)c(CO)c(OC)c2)c(N)c1.
What is the InChIKey of [5-[2-(2-amino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol?
The InChIKey is ZPSLMKGYEFSHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-22-15-6-5-13(17(19)9-15)4-3-12-7-14(10-20)16(11-21)18(8-12)23-2/h3-9,20-21H,10-11,19H2,1-2H3.
What are the key properties of [5-[2-(2-amino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol?
[5-[2-(2-amino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol has a molecular weight of 315.37 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(2-amino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol is sourced from PubChem (CID 123340958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).