(E)-1-(6-amino-1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-en-1-one

C16H12ClNO3 — CID 102388472

IUPAC(E)-1-(6-amino-1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-en-1-one
SMILESNc1cc2c(cc1C(=O)/C=C/c1ccc(Cl)cc1)OCO2
InChIInChI=1S/C16H12ClNO3/c17-11-4-1-10(2-5-11)3-6-14(19)12-7-15-16(8-13(12)18)21-9-20-15/h1-8H,9,18H2/b6-3+
InChIKeyMMUSTUBBELPOKD-ZZXKWVIFSA-N
MW301.73 g/mol
LogP3.55
Rot. Bonds3

About (E)-1-(6-amino-1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-en-1-one

(E)-1-(6-amino-1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-en-1-one (PubChem CID 102388472) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is (E)-1-(6-amino-1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(6-amino-1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-en-1-one
PubChem CID102388472
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name(E)-1-(6-amino-1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-en-1-one
SMILESNc1cc2c(cc1C(=O)/C=C/c1ccc(Cl)cc1)OCO2
InChIInChI=1S/C16H12ClNO3/c17-11-4-1-10(2-5-11)3-6-14(19)12-7-15-16(8-13(12)18)21-9-20-15/h1-8H,9,18H2/b6-3+
InChIKeyMMUSTUBBELPOKD-ZZXKWVIFSA-N
XLogP3.55
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(6-amino-1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 154605356
(E)-3-(4-chlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one
CID 8831867
(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 692455
1-(6-amino-1,3-benzodioxol-5-yl)-3-cyclohexa-2,4-dien-1-ylprop-2-en-1-one
CID 150369465
(Z)-1-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 92532750
(E)-3-(4-chlorophenyl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one
CID 9033858
[4-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl] 4-chlorobenzenesulfonate
CID 92948753
6-amino-N-(4-chloro-2-iodophenyl)-1,3-benzodioxole-5-carboxamide
CID 107624179
3-(4-chlorophenyl)-1-(2,5-dihydroxyphenyl)prop-2-en-1-one
CID 54161094
(E)-3-(6-amino-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one
CID 146468903
(E)-1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)prop-2-en-1-one
CID 27113225
(Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 51665567

Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-amino-1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(6-amino-1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-en-1-one (CID 102388472) is (E)-1-(6-amino-1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(6-amino-1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(6-amino-1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-en-1-one is Nc1cc2c(cc1C(=O)/C=C/c1ccc(Cl)cc1)OCO2.
What is the InChIKey of (E)-1-(6-amino-1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-en-1-one?
The InChIKey is MMUSTUBBELPOKD-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H12ClNO3/c17-11-4-1-10(2-5-11)3-6-14(19)12-7-15-16(8-13(12)18)21-9-20-15/h1-8H,9,18H2/b6-3+.
What are the key properties of (E)-1-(6-amino-1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-en-1-one?
(E)-1-(6-amino-1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-en-1-one has a molecular weight of 301.73 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-amino-1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 102388472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).