3-[(E)-3-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]prop-2-enoyl]-6-methylpyran-2,4-dione

C17H13ClF2O6 — CID 42913300

IUPAC3-[(E)-3-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]prop-2-enoyl]-6-methylpyran-2,4-dione
SMILESCOc1cc(/C=C/C(=O)C2C(=O)C=C(C)OC2=O)cc(Cl)c1OC(F)F
InChIInChI=1S/C17H13ClF2O6/c1-8-5-12(22)14(16(23)25-8)11(21)4-3-9-6-10(18)15(26-17(19)20)13(7-9)24-2/h3-7,14,17H,1-2H3/b4-3+
InChIKeyINRUBLBTYKNKIM-ONEGZZNKSA-N
MW386.73 g/mol
LogP3.18
Rot. Bonds6

About 3-[(E)-3-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]prop-2-enoyl]-6-methylpyran-2,4-dione

3-[(E)-3-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]prop-2-enoyl]-6-methylpyran-2,4-dione (PubChem CID 42913300) has the molecular formula C17H13ClF2O6 and a molecular weight of 386.73 g/mol. Its IUPAC name is 3-[(E)-3-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]prop-2-enoyl]-6-methylpyran-2,4-dione.

Molecular Properties

Compound Name3-[(E)-3-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]prop-2-enoyl]-6-methylpyran-2,4-dione
PubChem CID42913300
Molecular FormulaC17H13ClF2O6
Molecular Weight386.73 g/mol
Exact Mass386.04
IUPAC Name3-[(E)-3-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]prop-2-enoyl]-6-methylpyran-2,4-dione
SMILESCOc1cc(/C=C/C(=O)C2C(=O)C=C(C)OC2=O)cc(Cl)c1OC(F)F
InChIInChI=1S/C17H13ClF2O6/c1-8-5-12(22)14(16(23)25-8)11(21)4-3-9-6-10(18)15(26-17(19)20)13(7-9)24-2/h3-7,14,17H,1-2H3/b4-3+
InChIKeyINRUBLBTYKNKIM-ONEGZZNKSA-N
XLogP3.18
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.73
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 94189174
3-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 6173988
3-[(E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 42998254
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
(E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 8832766
3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4824259
(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2414116
(E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one
CID 8854674
3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 75981533
(E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860443
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 6218970
3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one
CID 75981658

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]prop-2-enoyl]-6-methylpyran-2,4-dione?
The IUPAC name of 3-[(E)-3-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]prop-2-enoyl]-6-methylpyran-2,4-dione (CID 42913300) is 3-[(E)-3-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]prop-2-enoyl]-6-methylpyran-2,4-dione.
What is the SMILES notation for 3-[(E)-3-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]prop-2-enoyl]-6-methylpyran-2,4-dione?
The canonical SMILES for 3-[(E)-3-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]prop-2-enoyl]-6-methylpyran-2,4-dione is COc1cc(/C=C/C(=O)C2C(=O)C=C(C)OC2=O)cc(Cl)c1OC(F)F.
What is the InChIKey of 3-[(E)-3-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]prop-2-enoyl]-6-methylpyran-2,4-dione?
The InChIKey is INRUBLBTYKNKIM-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H13ClF2O6/c1-8-5-12(22)14(16(23)25-8)11(21)4-3-9-6-10(18)15(26-17(19)20)13(7-9)24-2/h3-7,14,17H,1-2H3/b4-3+.
What are the key properties of 3-[(E)-3-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]prop-2-enoyl]-6-methylpyran-2,4-dione?
3-[(E)-3-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]prop-2-enoyl]-6-methylpyran-2,4-dione has a molecular weight of 386.73 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]prop-2-enoyl]-6-methylpyran-2,4-dione is sourced from PubChem (CID 42913300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).