(2S)-4-(3,5-difluorophenyl)-2-prop-2-enyl-2H-furan-5-one

C13H10F2O2 — CID 102223762

IUPAC(2S)-4-(3,5-difluorophenyl)-2-prop-2-enyl-2H-furan-5-one
SMILESC=CC[C@H]1C=C(c2cc(F)cc(F)c2)C(=O)O1
InChIInChI=1S/C13H10F2O2/c1-2-3-11-7-12(13(16)17-11)8-4-9(14)6-10(15)5-8/h2,4-7,11H,1,3H2/t11-/m0/s1
InChIKeyYEOXEUSOXDVYKQ-NSHDSACASA-N
MW236.22 g/mol
LogP2.85
Rot. Bonds3

About (2S)-4-(3,5-difluorophenyl)-2-prop-2-enyl-2H-furan-5-one

(2S)-4-(3,5-difluorophenyl)-2-prop-2-enyl-2H-furan-5-one (PubChem CID 102223762) has the molecular formula C13H10F2O2 and a molecular weight of 236.22 g/mol. Its IUPAC name is (2S)-4-(3,5-difluorophenyl)-2-prop-2-enyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-(3,5-difluorophenyl)-2-prop-2-enyl-2H-furan-5-one
PubChem CID102223762
Molecular FormulaC13H10F2O2
Molecular Weight236.22 g/mol
Exact Mass236.06
IUPAC Name(2S)-4-(3,5-difluorophenyl)-2-prop-2-enyl-2H-furan-5-one
SMILESC=CC[C@H]1C=C(c2cc(F)cc(F)c2)C(=O)O1
InChIInChI=1S/C13H10F2O2/c1-2-3-11-7-12(13(16)17-11)8-4-9(14)6-10(15)5-8/h2,4-7,11H,1,3H2/t11-/m0/s1
InChIKeyYEOXEUSOXDVYKQ-NSHDSACASA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Butyl Benzoate
CID 8698
Allyl phenylacetate
CID 15717
Propyl Benzoate
CID 16846
Phenethyl Benzoate
CID 7194
Prenyl benzoate
CID 21265
Ethyl benzoate
CID 7165
Isopropyl Phenylacetate
CID 62553
Phenylethyl tiglate
CID 5357002
Isopropyl Benzoate
CID 13654
Geranyl phenylacetate
CID 5366044
Octyl benzoate
CID 66751
Allyl benzoate
CID 11406

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3,5-difluorophenyl)-2-prop-2-enyl-2H-furan-5-one?
The IUPAC name of (2S)-4-(3,5-difluorophenyl)-2-prop-2-enyl-2H-furan-5-one (CID 102223762) is (2S)-4-(3,5-difluorophenyl)-2-prop-2-enyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-(3,5-difluorophenyl)-2-prop-2-enyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-(3,5-difluorophenyl)-2-prop-2-enyl-2H-furan-5-one is C=CC[C@H]1C=C(c2cc(F)cc(F)c2)C(=O)O1.
What is the InChIKey of (2S)-4-(3,5-difluorophenyl)-2-prop-2-enyl-2H-furan-5-one?
The InChIKey is YEOXEUSOXDVYKQ-NSHDSACASA-N. The full InChI is InChI=1S/C13H10F2O2/c1-2-3-11-7-12(13(16)17-11)8-4-9(14)6-10(15)5-8/h2,4-7,11H,1,3H2/t11-/m0/s1.
What are the key properties of (2S)-4-(3,5-difluorophenyl)-2-prop-2-enyl-2H-furan-5-one?
(2S)-4-(3,5-difluorophenyl)-2-prop-2-enyl-2H-furan-5-one has a molecular weight of 236.22 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3,5-difluorophenyl)-2-prop-2-enyl-2H-furan-5-one is sourced from PubChem (CID 102223762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).