5-[(3E)-4-(3,4,5-trimethoxyphenyl)buta-1,3-dien-2-yl]-1,3-benzodioxole

C20H20O5 — CID 145159918

IUPAC5-[(3E)-4-(3,4,5-trimethoxyphenyl)buta-1,3-dien-2-yl]-1,3-benzodioxole
SMILESC=C(/C=C/c1cc(OC)c(OC)c(OC)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H20O5/c1-13(15-7-8-16-17(11-15)25-12-24-16)5-6-14-9-18(21-2)20(23-4)19(10-14)22-3/h5-11H,1,12H2,2-4H3/b6-5+
InChIKeyXCAGJQJOLJZASN-AATRIKPKSA-N
MW340.38 g/mol
LogP4.17
Rot. Bonds6

About 5-[(3E)-4-(3,4,5-trimethoxyphenyl)buta-1,3-dien-2-yl]-1,3-benzodioxole

5-[(3E)-4-(3,4,5-trimethoxyphenyl)buta-1,3-dien-2-yl]-1,3-benzodioxole (PubChem CID 145159918) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is 5-[(3E)-4-(3,4,5-trimethoxyphenyl)buta-1,3-dien-2-yl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(3E)-4-(3,4,5-trimethoxyphenyl)buta-1,3-dien-2-yl]-1,3-benzodioxole
PubChem CID145159918
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name5-[(3E)-4-(3,4,5-trimethoxyphenyl)buta-1,3-dien-2-yl]-1,3-benzodioxole
SMILESC=C(/C=C/c1cc(OC)c(OC)c(OC)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H20O5/c1-13(15-7-8-16-17(11-15)25-12-24-16)5-6-14-9-18(21-2)20(23-4)19(10-14)22-3/h5-11H,1,12H2,2-4H3/b6-5+
InChIKeyXCAGJQJOLJZASN-AATRIKPKSA-N
XLogP4.17
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 6125159
(E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10291089
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2826371
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8858391
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide
CID 2469632
1,3-benzodioxol-5-yl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 8766247
(E)-1-(1,3-benzodioxol-5-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 8858417
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
3-(1,3-benzodioxol-5-yl)prop-2-enoic acid;3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 159501844
(Z)-4-(1,3-benzodioxol-5-yl)-4-oxo-2-(3,4,5-trimethoxyphenyl)but-2-enenitrile
CID 177458470
(E)-N-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 51453771
N-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 113095660

Frequently Asked Questions

What is the IUPAC name of 5-[(3E)-4-(3,4,5-trimethoxyphenyl)buta-1,3-dien-2-yl]-1,3-benzodioxole?
The IUPAC name of 5-[(3E)-4-(3,4,5-trimethoxyphenyl)buta-1,3-dien-2-yl]-1,3-benzodioxole (CID 145159918) is 5-[(3E)-4-(3,4,5-trimethoxyphenyl)buta-1,3-dien-2-yl]-1,3-benzodioxole.
What is the SMILES notation for 5-[(3E)-4-(3,4,5-trimethoxyphenyl)buta-1,3-dien-2-yl]-1,3-benzodioxole?
The canonical SMILES for 5-[(3E)-4-(3,4,5-trimethoxyphenyl)buta-1,3-dien-2-yl]-1,3-benzodioxole is C=C(/C=C/c1cc(OC)c(OC)c(OC)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of 5-[(3E)-4-(3,4,5-trimethoxyphenyl)buta-1,3-dien-2-yl]-1,3-benzodioxole?
The InChIKey is XCAGJQJOLJZASN-AATRIKPKSA-N. The full InChI is InChI=1S/C20H20O5/c1-13(15-7-8-16-17(11-15)25-12-24-16)5-6-14-9-18(21-2)20(23-4)19(10-14)22-3/h5-11H,1,12H2,2-4H3/b6-5+.
What are the key properties of 5-[(3E)-4-(3,4,5-trimethoxyphenyl)buta-1,3-dien-2-yl]-1,3-benzodioxole?
5-[(3E)-4-(3,4,5-trimethoxyphenyl)buta-1,3-dien-2-yl]-1,3-benzodioxole has a molecular weight of 340.38 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E)-4-(3,4,5-trimethoxyphenyl)buta-1,3-dien-2-yl]-1,3-benzodioxole is sourced from PubChem (CID 145159918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).