1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one

C20H19NO3 — CID 747975

IUPAC1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one
SMILESCN(C)c1ccc(C=CC(=O)C=Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H19NO3/c1-21(2)17-8-3-15(4-9-17)5-10-18(22)11-6-16-7-12-19-20(13-16)24-14-23-19/h3-13H,14H2,1-2H3
InChIKeyUFRAKPVLGLVRJT-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.78
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one

1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one (PubChem CID 747975) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one
PubChem CID747975
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one
SMILESCN(C)c1ccc(C=CC(=O)C=Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H19NO3/c1-21(2)17-8-3-15(4-9-17)5-10-18(22)11-6-16-7-12-19-20(13-16)24-14-23-19/h3-13H,14H2,1-2H3
InChIKeyUFRAKPVLGLVRJT-UHFFFAOYSA-N
XLogP3.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
5-(1,3-benzodioxol-5-yl)-N,N-dimethylpenta-2,4-dienamide
CID 3065846
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid
CID 175378498
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2S,5S)-4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 29056887
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(2-hydroxyphenyl)penta-1,4-dien-3-one
CID 52936922
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid
CID 13001439
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-[3-(methylamino)phenyl]penta-1,4-dien-3-one
CID 52936918
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one;methane
CID 165078297
1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methanone
CID 146006397
(E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one
CID 6433760

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one (CID 747975) is 1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one is CN(C)c1ccc(C=CC(=O)C=Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one?
The InChIKey is UFRAKPVLGLVRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-21(2)17-8-3-15(4-9-17)5-10-18(22)11-6-16-7-12-19-20(13-16)24-14-23-19/h3-13H,14H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one?
1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one has a molecular weight of 321.38 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one is sourced from PubChem (CID 747975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).