(E)-1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylanilino)prop-2-en-1-one

C19H19NO3 — CID 51045566

IUPAC(E)-1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylanilino)prop-2-en-1-one
SMILESCC(C)c1cccc(N/C=C/C(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H19NO3/c1-13(2)14-4-3-5-16(10-14)20-9-8-17(21)15-6-7-18-19(11-15)23-12-22-18/h3-11,13,20H,12H2,1-2H3/b9-8+
InChIKeySQCILMDUTQKZCA-CMDGGOBGSA-N
MW309.37 g/mol
LogP4.35
Rot. Bonds5

About (E)-1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylanilino)prop-2-en-1-one

(E)-1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylanilino)prop-2-en-1-one (PubChem CID 51045566) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylanilino)prop-2-en-1-one
PubChem CID51045566
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name(E)-1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylanilino)prop-2-en-1-one
SMILESCC(C)c1cccc(N/C=C/C(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H19NO3/c1-13(2)14-4-3-5-16(10-14)20-9-8-17(21)15-6-7-18-19(11-15)23-12-22-18/h3-11,13,20H,12H2,1-2H3/b9-8+
InChIKeySQCILMDUTQKZCA-CMDGGOBGSA-N
XLogP4.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
(E)-1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-methylanilino)prop-2-en-1-one
CID 51045642
1-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyanilino)prop-2-en-1-one
CID 740367
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-fluoro-3-methylanilino)prop-2-en-1-one
CID 51045640
(Z)-1-(1,3-benzodioxol-5-yl)-3-(2-hydroxyanilino)prop-2-en-1-one
CID 5345379
N-(3-acetylphenyl)-4-[[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 1224198
(E)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 51045627
(E)-1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylanilino)prop-2-en-1-one
CID 51045562
(E)-3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 882611
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-(1,3-benzodioxol-5-yl)-3-(4-phenylmethoxyanilino)prop-2-en-1-one
CID 51045579

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylanilino)prop-2-en-1-one?
The IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylanilino)prop-2-en-1-one (CID 51045566) is (E)-1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylanilino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylanilino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylanilino)prop-2-en-1-one is CC(C)c1cccc(N/C=C/C(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of (E)-1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylanilino)prop-2-en-1-one?
The InChIKey is SQCILMDUTQKZCA-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H19NO3/c1-13(2)14-4-3-5-16(10-14)20-9-8-17(21)15-6-7-18-19(11-15)23-12-22-18/h3-11,13,20H,12H2,1-2H3/b9-8+.
What are the key properties of (E)-1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylanilino)prop-2-en-1-one?
(E)-1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylanilino)prop-2-en-1-one has a molecular weight of 309.37 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylanilino)prop-2-en-1-one is sourced from PubChem (CID 51045566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).