1-(1,3-benzodioxol-5-yl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-one

C20H20O5 — CID 4822629

IUPAC1-(1,3-benzodioxol-5-yl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(C=CC(=O)c2ccc3c(c2)OCO3)c1OC(C)C
InChIInChI=1S/C20H20O5/c1-13(2)25-20-14(5-4-6-18(20)22-3)7-9-16(21)15-8-10-17-19(11-15)24-12-23-17/h4-11,13H,12H2,1-3H3
InChIKeyCLJYGNBKTQGDTK-UHFFFAOYSA-N
MW340.38 g/mol
LogP4.11
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-one

1-(1,3-benzodioxol-5-yl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-one (PubChem CID 4822629) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-one
PubChem CID4822629
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(C=CC(=O)c2ccc3c(c2)OCO3)c1OC(C)C
InChIInChI=1S/C20H20O5/c1-13(2)25-20-14(5-4-6-18(20)22-3)7-9-16(21)15-8-10-17-19(11-15)24-12-23-17/h4-11,13H,12H2,1-3H3
InChIKeyCLJYGNBKTQGDTK-UHFFFAOYSA-N
XLogP4.11
TPSA53.99 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 ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(1,3-benzodioxol-5-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 8858417
(Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile
CID 47046452
1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one
CID 70156537
5-[(E)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoyl]-1,3-dihydrobenzimidazol-2-one
CID 17474848
(E)-N-(1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 7667595
1-(2,5-dimethoxyphenyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-one
CID 4822632
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8858391
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 5340533
(E)-1-(1,3-benzodioxol-5-yl)-3-[5-bromo-2-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 7947683
1-(3,4-dichlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 5063512
(E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 18198191
(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 7515461

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-one (CID 4822629) is 1-(1,3-benzodioxol-5-yl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-one is COc1cccc(C=CC(=O)c2ccc3c(c2)OCO3)c1OC(C)C.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-one?
The InChIKey is CLJYGNBKTQGDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5/c1-13(2)25-20-14(5-4-6-18(20)22-3)7-9-16(21)15-8-10-17-19(11-15)24-12-23-17/h4-11,13H,12H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-one?
1-(1,3-benzodioxol-5-yl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-one has a molecular weight of 340.38 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 4822629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).