1-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyanilino)prop-2-en-1-one

C18H17NO5 — CID 740367

IUPAC1-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyanilino)prop-2-en-1-one
SMILESCOc1ccc(NC=CC(=O)c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C18H17NO5/c1-21-15-6-4-13(10-17(15)22-2)19-8-7-14(20)12-3-5-16-18(9-12)24-11-23-16/h3-10,19H,11H2,1-2H3
InChIKeyJSQHBZDOTOUVSJ-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.24
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyanilino)prop-2-en-1-one

1-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyanilino)prop-2-en-1-one (PubChem CID 740367) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyanilino)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyanilino)prop-2-en-1-one
PubChem CID740367
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyanilino)prop-2-en-1-one
SMILESCOc1ccc(NC=CC(=O)c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C18H17NO5/c1-21-15-6-4-13(10-17(15)22-2)19-8-7-14(20)12-3-5-16-18(9-12)24-11-23-16/h3-10,19H,11H2,1-2H3
InChIKeyJSQHBZDOTOUVSJ-UHFFFAOYSA-N
XLogP3.24
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 765255
N-(3,4-dimethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 16619123
(E)-3-(3,4-dimethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 882690
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-fluoro-3-methylanilino)prop-2-en-1-one
CID 51045640
(E)-1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-methylanilino)prop-2-en-1-one
CID 51045642
(E)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 51045627
(E)-3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 882611
(E)-3-(3,4-difluoroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 51045827
4-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 5345483
(E)-3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)prop-2-en-1-one
CID 126068137
(E)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)prop-2-en-1-one
CID 2290472
(E)-1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylanilino)prop-2-en-1-one
CID 51045566

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyanilino)prop-2-en-1-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyanilino)prop-2-en-1-one (CID 740367) is 1-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyanilino)prop-2-en-1-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyanilino)prop-2-en-1-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyanilino)prop-2-en-1-one is COc1ccc(NC=CC(=O)c2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyanilino)prop-2-en-1-one?
The InChIKey is JSQHBZDOTOUVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-21-15-6-4-13(10-17(15)22-2)19-8-7-14(20)12-3-5-16-18(9-12)24-11-23-16/h3-10,19H,11H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyanilino)prop-2-en-1-one?
1-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyanilino)prop-2-en-1-one has a molecular weight of 327.34 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyanilino)prop-2-en-1-one is sourced from PubChem (CID 740367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).