(3S)-3-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-6-methylpyran-2,4-dione

C16H12F2O5 — CID 2109977

IUPAC(3S)-3-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-6-methylpyran-2,4-dione
SMILESCC1=CC(=O)[C@H](C(=O)/C=C/c2ccccc2OC(F)F)C(=O)O1
InChIInChI=1S/C16H12F2O5/c1-9-8-12(20)14(15(21)22-9)11(19)7-6-10-4-2-3-5-13(10)23-16(17)18/h2-8,14,16H,1H3/b7-6+/t14-/m0/s1
InChIKeyFIDWZKBNRJKPJM-UZYOAWRESA-N
MW322.26 g/mol
LogP2.52
Rot. Bonds5

About (3S)-3-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-6-methylpyran-2,4-dione

(3S)-3-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-6-methylpyran-2,4-dione (PubChem CID 2109977) has the molecular formula C16H12F2O5 and a molecular weight of 322.26 g/mol. Its IUPAC name is (3S)-3-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-6-methylpyran-2,4-dione.

Molecular Properties

Compound Name(3S)-3-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-6-methylpyran-2,4-dione
PubChem CID2109977
Molecular FormulaC16H12F2O5
Molecular Weight322.26 g/mol
Exact Mass322.07
IUPAC Name(3S)-3-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-6-methylpyran-2,4-dione
SMILESCC1=CC(=O)[C@H](C(=O)/C=C/c2ccccc2OC(F)F)C(=O)O1
InChIInChI=1S/C16H12F2O5/c1-9-8-12(20)14(15(21)22-9)11(19)7-6-10-4-2-3-5-13(10)23-16(17)18/h2-8,14,16H,1H3/b7-6+/t14-/m0/s1
InChIKeyFIDWZKBNRJKPJM-UZYOAWRESA-N
XLogP2.52
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-6-methylpyran-2,4-dione
CID 6145073
6-methyl-3-[(E)-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]pyran-2,4-dione
CID 42993540
6-methyl-3-[3-(2-phenylmethoxyphenyl)prop-2-enoyl]pyran-2,4-dione
CID 5144938
3-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 42998258
3-[(E)-3-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]prop-2-enoyl]-6-methylpyran-2,4-dione
CID 42913300
3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 169482051
(E)-N-tert-butyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 47137697
(E)-3-[2-(difluoromethoxy)phenyl]-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78857424
(E)-3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
CID 51327302
3-[2-(difluoromethoxy)phenyl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide
CID 103598482
(E)-3-[2-(difluoromethoxy)phenyl]-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one
CID 46533915
(3R)-3-[(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 94189174

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-6-methylpyran-2,4-dione?
The IUPAC name of (3S)-3-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-6-methylpyran-2,4-dione (CID 2109977) is (3S)-3-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-6-methylpyran-2,4-dione.
What is the SMILES notation for (3S)-3-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-6-methylpyran-2,4-dione?
The canonical SMILES for (3S)-3-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-6-methylpyran-2,4-dione is CC1=CC(=O)[C@H](C(=O)/C=C/c2ccccc2OC(F)F)C(=O)O1.
What is the InChIKey of (3S)-3-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-6-methylpyran-2,4-dione?
The InChIKey is FIDWZKBNRJKPJM-UZYOAWRESA-N. The full InChI is InChI=1S/C16H12F2O5/c1-9-8-12(20)14(15(21)22-9)11(19)7-6-10-4-2-3-5-13(10)23-16(17)18/h2-8,14,16H,1H3/b7-6+/t14-/m0/s1.
What are the key properties of (3S)-3-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-6-methylpyran-2,4-dione?
(3S)-3-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-6-methylpyran-2,4-dione has a molecular weight of 322.26 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-6-methylpyran-2,4-dione is sourced from PubChem (CID 2109977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).