(E)-1-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one

C18H17NO3 — CID 6211243

IUPAC(E)-1-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
SMILESCN(C)c1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H17NO3/c1-19(2)15-7-3-13(4-8-15)5-9-16(20)14-6-10-17-18(11-14)22-12-21-17/h3-11H,12H2,1-2H3/b9-5+
InChIKeyMTVBOIXLVZSREL-WEVVVXLNSA-N
MW295.34 g/mol
LogP3.38
Rot. Bonds4

About (E)-1-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one

(E)-1-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one (PubChem CID 6211243) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
PubChem CID6211243
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name(E)-1-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
SMILESCN(C)c1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H17NO3/c1-19(2)15-7-3-13(4-8-15)5-9-16(20)14-6-10-17-18(11-14)22-12-21-17/h3-11H,12H2,1-2H3/b9-5+
InChIKeyMTVBOIXLVZSREL-WEVVVXLNSA-N
XLogP3.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.38
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one (CID 6211243) is (E)-1-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one is CN(C)c1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (E)-1-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The InChIKey is MTVBOIXLVZSREL-WEVVVXLNSA-N. The full InChI is InChI=1S/C18H17NO3/c1-19(2)15-7-3-13(4-8-15)5-9-16(20)14-6-10-17-18(11-14)22-12-21-17/h3-11H,12H2,1-2H3/b9-5+.
What are the key properties of (E)-1-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
(E)-1-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one has a molecular weight of 295.34 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 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-[4-(dimethylamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 6211243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).