(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one

C16H9ClF2O3 — CID 9185025

IUPAC(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCO2)c1c(F)cccc1F
InChIInChI=1S/C16H9ClF2O3/c17-10-6-9(7-14-16(10)22-8-21-14)4-5-13(20)15-11(18)2-1-3-12(15)19/h1-7H,8H2/b5-4+
InChIKeyOMABILGSQWIVAI-SNAWJCMRSA-N
MW322.69 g/mol
LogP4.24
Rot. Bonds3

About (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one (PubChem CID 9185025) has the molecular formula C16H9ClF2O3 and a molecular weight of 322.69 g/mol. Its IUPAC name is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one
PubChem CID9185025
Molecular FormulaC16H9ClF2O3
Molecular Weight322.69 g/mol
Exact Mass322.02
IUPAC Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCO2)c1c(F)cccc1F
InChIInChI=1S/C16H9ClF2O3/c17-10-6-9(7-14-16(10)22-8-21-14)4-5-13(20)15-11(18)2-1-3-12(15)19/h1-7H,8H2/b5-4+
InChIKeyOMABILGSQWIVAI-SNAWJCMRSA-N
XLogP4.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.69
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)prop-2-enamide
CID 30453755
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]prop-2-enamide
CID 46590124
(3-fluorophenyl)methyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661203
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 9211512
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]prop-2-enamide
CID 8744549
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-fluoro-5-methylphenyl)prop-2-enamide
CID 26701072
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 30450464
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-propan-2-ylprop-2-enamide
CID 46817109
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 30485299
N-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]ethanesulfonamide
CID 56528886
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide
CID 75405145
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3-fluoro-4-pyridinyl)prop-2-en-1-one
CID 166232879

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one (CID 9185025) is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one is O=C(/C=C/c1cc(Cl)c2c(c1)OCO2)c1c(F)cccc1F.
What is the InChIKey of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one?
The InChIKey is OMABILGSQWIVAI-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H9ClF2O3/c17-10-6-9(7-14-16(10)22-8-21-14)4-5-13(20)15-11(18)2-1-3-12(15)19/h1-7H,8H2/b5-4+.
What are the key properties of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one?
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one has a molecular weight of 322.69 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 9185025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).