(E)-3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)prop-2-en-1-one

C17H15NO3 — CID 2217512

IUPAC(E)-3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H15NO3/c1-12-2-4-13(5-3-12)15(19)8-9-18-14-6-7-16-17(10-14)21-11-20-16/h2-10,18H,11H2,1H3/b9-8+
InChIKeyNHHJHEYHAJDCDI-CMDGGOBGSA-N
MW281.31 g/mol
LogP3.53
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)prop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 2217512) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID2217512
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name(E)-3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H15NO3/c1-12-2-4-13(5-3-12)15(19)8-9-18-14-6-7-16-17(10-14)21-11-20-16/h2-10,18H,11H2,1H3/b9-8+
InChIKeyNHHJHEYHAJDCDI-CMDGGOBGSA-N
XLogP3.53
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)prop-2-en-1-one (CID 2217512) is (E)-3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(C(=O)/C=C/Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is NHHJHEYHAJDCDI-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H15NO3/c1-12-2-4-13(5-3-12)15(19)8-9-18-14-6-7-16-17(10-14)21-11-20-16/h2-10,18H,11H2,1H3/b9-8+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 281.31 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 2217512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).