[5-[(E)-4-(3,4-dimethoxyphenyl)but-2-enyl]-2-methoxyphenyl]-methylideneoxidanium

C20H23O4+ — CID 58000822

IUPAC[5-[(E)-4-(3,4-dimethoxyphenyl)but-2-enyl]-2-methoxyphenyl]-methylideneoxidanium
SMILESC=[O+]c1cc(C/C=C/Cc2ccc(OC)c(OC)c2)ccc1OC
InChIInChI=1S/C20H23O4/c1-21-17-11-9-15(13-19(17)23-3)7-5-6-8-16-10-12-18(22-2)20(14-16)24-4/h5-6,9-14H,3,7-8H2,1-2,4H3/q+1/b6-5+
InChIKeyQTBRXABPGQSDJM-AATRIKPKSA-N
MW327.40 g/mol
LogP4.13
Rot. Bonds8

About [5-[(E)-4-(3,4-dimethoxyphenyl)but-2-enyl]-2-methoxyphenyl]-methylideneoxidanium

[5-[(E)-4-(3,4-dimethoxyphenyl)but-2-enyl]-2-methoxyphenyl]-methylideneoxidanium (PubChem CID 58000822) has the molecular formula C20H23O4+ and a molecular weight of 327.40 g/mol. Its IUPAC name is [5-[(E)-4-(3,4-dimethoxyphenyl)but-2-enyl]-2-methoxyphenyl]-methylideneoxidanium.

Molecular Properties

Compound Name[5-[(E)-4-(3,4-dimethoxyphenyl)but-2-enyl]-2-methoxyphenyl]-methylideneoxidanium
PubChem CID58000822
Molecular FormulaC20H23O4+
Molecular Weight327.40 g/mol
Exact Mass327.16
IUPAC Name[5-[(E)-4-(3,4-dimethoxyphenyl)but-2-enyl]-2-methoxyphenyl]-methylideneoxidanium
SMILESC=[O+]c1cc(C/C=C/Cc2ccc(OC)c(OC)c2)ccc1OC
InChIInChI=1S/C20H23O4/c1-21-17-11-9-15(13-19(17)23-3)7-5-6-8-16-10-12-18(22-2)20(14-16)24-4/h5-6,9-14H,3,7-8H2,1-2,4H3/q+1/b6-5+
InChIKeyQTBRXABPGQSDJM-AATRIKPKSA-N
XLogP4.13
TPSA38.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethoxy-4-prop-2-enylbenzene;ethane
CID 143927430
2-methoxy-4-[(Z)-4-(3-methoxy-4-prop-2-ynoxyphenyl)but-2-enyl]-1-prop-2-ynoxybenzene
CID 155770275
1,2-dimethoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]benzene
CID 46231236
(3,4-dimethoxyphenyl)methyl-prop-2-enylazanium
CID 2197774
(Z)-7-(3,4-dimethoxyphenyl)hept-5-enoic acid
CID 146568350
(2-methoxy-4-prop-2-enylphenoxy)phosphane
CID 155424724
4-(ethenoxymethyl)-1,2-dimethoxybenzene
CID 86205120
2-methoxy-1-propan-2-yloxy-4-prop-2-enylbenzene
CID 57350376
2-methoxy-1-[6-(2-methoxy-4-prop-2-enylphenoxy)hexoxy]-4-prop-2-enylbenzene
CID 19906474
(2-methoxy-4-prop-2-enylphenyl) formate
CID 24835
3-(3,4-dimethoxyphenyl)-2-[(E)-4-(3,4-dimethoxyphenyl)but-2-enoyl]oxypropanoic acid
CID 71699167
1,2-dimethoxy-3-(2-methoxy-4-prop-2-enylphenoxy)-5-prop-2-enylbenzene
CID 122178034

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-4-(3,4-dimethoxyphenyl)but-2-enyl]-2-methoxyphenyl]-methylideneoxidanium?
The IUPAC name of [5-[(E)-4-(3,4-dimethoxyphenyl)but-2-enyl]-2-methoxyphenyl]-methylideneoxidanium (CID 58000822) is [5-[(E)-4-(3,4-dimethoxyphenyl)but-2-enyl]-2-methoxyphenyl]-methylideneoxidanium.
What is the SMILES notation for [5-[(E)-4-(3,4-dimethoxyphenyl)but-2-enyl]-2-methoxyphenyl]-methylideneoxidanium?
The canonical SMILES for [5-[(E)-4-(3,4-dimethoxyphenyl)but-2-enyl]-2-methoxyphenyl]-methylideneoxidanium is C=[O+]c1cc(C/C=C/Cc2ccc(OC)c(OC)c2)ccc1OC.
What is the InChIKey of [5-[(E)-4-(3,4-dimethoxyphenyl)but-2-enyl]-2-methoxyphenyl]-methylideneoxidanium?
The InChIKey is QTBRXABPGQSDJM-AATRIKPKSA-N. The full InChI is InChI=1S/C20H23O4/c1-21-17-11-9-15(13-19(17)23-3)7-5-6-8-16-10-12-18(22-2)20(14-16)24-4/h5-6,9-14H,3,7-8H2,1-2,4H3/q+1/b6-5+.
What are the key properties of [5-[(E)-4-(3,4-dimethoxyphenyl)but-2-enyl]-2-methoxyphenyl]-methylideneoxidanium?
[5-[(E)-4-(3,4-dimethoxyphenyl)but-2-enyl]-2-methoxyphenyl]-methylideneoxidanium has a molecular weight of 327.40 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-4-(3,4-dimethoxyphenyl)but-2-enyl]-2-methoxyphenyl]-methylideneoxidanium is sourced from PubChem (CID 58000822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).