(4S,5R)-3-[(E)-2-(2,4-difluorophenyl)ethenyl]-4,5-dihydroxycyclopent-2-en-1-one

C13H10F2O3 — CID 178074843

IUPAC(4S,5R)-3-[(E)-2-(2,4-difluorophenyl)ethenyl]-4,5-dihydroxycyclopent-2-en-1-one
SMILESO=C1C=C(/C=C/c2ccc(F)cc2F)[C@H](O)[C@H]1O
InChIInChI=1S/C13H10F2O3/c14-9-4-3-7(10(15)6-9)1-2-8-5-11(16)13(18)12(8)17/h1-6,12-13,17-18H/b2-1+/t12-,13-/m0/s1
InChIKeyMTURMDWXIBUKRH-WFPVSODESA-N
MW252.22 g/mol
LogP1.21
Rot. Bonds2

About (4S,5R)-3-[(E)-2-(2,4-difluorophenyl)ethenyl]-4,5-dihydroxycyclopent-2-en-1-one

(4S,5R)-3-[(E)-2-(2,4-difluorophenyl)ethenyl]-4,5-dihydroxycyclopent-2-en-1-one (PubChem CID 178074843) has the molecular formula C13H10F2O3 and a molecular weight of 252.22 g/mol. Its IUPAC name is (4S,5R)-3-[(E)-2-(2,4-difluorophenyl)ethenyl]-4,5-dihydroxycyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-3-[(E)-2-(2,4-difluorophenyl)ethenyl]-4,5-dihydroxycyclopent-2-en-1-one
PubChem CID178074843
Molecular FormulaC13H10F2O3
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name(4S,5R)-3-[(E)-2-(2,4-difluorophenyl)ethenyl]-4,5-dihydroxycyclopent-2-en-1-one
SMILESO=C1C=C(/C=C/c2ccc(F)cc2F)[C@H](O)[C@H]1O
InChIInChI=1S/C13H10F2O3/c14-9-4-3-7(10(15)6-9)1-2-8-5-11(16)13(18)12(8)17/h1-6,12-13,17-18H/b2-1+/t12-,13-/m0/s1
InChIKeyMTURMDWXIBUKRH-WFPVSODESA-N
XLogP1.21
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,5-bis(2,4-difluorophenyl)penta-1,4-dien-3-one
CID 68697765
1-(2,2-dibromoethenyl)-2,4-difluorobenzene
CID 82363001
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945
1-[(1E)-buta-1,3-dienyl]-2,4-difluorobenzene
CID 178070842
3-(2,4-difluorophenyl)prop-2-enal
CID 2763109
1-[(E)-2-bromoethenyl]-2,4-difluorobenzene
CID 165468200
(2E,4E)-5-(2,4-difluorophenyl)penta-2,4-dienoic acid
CID 116865813
5-[2-(2,4-difluorophenyl)ethenyl]-2-propan-2-ylbenzene-1,3-diol
CID 66843192
2,4-difluoro-1-[(E)-2-methylsulfonylethenyl]benzene
CID 87339541
2,4-difluoro-1-(2-methylsulfinylethenyl)benzene
CID 67288123
2-(2,4-difluorophenyl)-N-[2-(2,4-difluorophenyl)ethenylsulfinyl]ethenesulfinamide
CID 66992508
1-[2-[2-(2,4-difluorophenyl)ethenylsulfonylmethylsulfonyl]ethenyl]-2,4-difluorobenzene
CID 73043521

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[(E)-2-(2,4-difluorophenyl)ethenyl]-4,5-dihydroxycyclopent-2-en-1-one?
The IUPAC name of (4S,5R)-3-[(E)-2-(2,4-difluorophenyl)ethenyl]-4,5-dihydroxycyclopent-2-en-1-one (CID 178074843) is (4S,5R)-3-[(E)-2-(2,4-difluorophenyl)ethenyl]-4,5-dihydroxycyclopent-2-en-1-one.
What is the SMILES notation for (4S,5R)-3-[(E)-2-(2,4-difluorophenyl)ethenyl]-4,5-dihydroxycyclopent-2-en-1-one?
The canonical SMILES for (4S,5R)-3-[(E)-2-(2,4-difluorophenyl)ethenyl]-4,5-dihydroxycyclopent-2-en-1-one is O=C1C=C(/C=C/c2ccc(F)cc2F)[C@H](O)[C@H]1O.
What is the InChIKey of (4S,5R)-3-[(E)-2-(2,4-difluorophenyl)ethenyl]-4,5-dihydroxycyclopent-2-en-1-one?
The InChIKey is MTURMDWXIBUKRH-WFPVSODESA-N. The full InChI is InChI=1S/C13H10F2O3/c14-9-4-3-7(10(15)6-9)1-2-8-5-11(16)13(18)12(8)17/h1-6,12-13,17-18H/b2-1+/t12-,13-/m0/s1.
What are the key properties of (4S,5R)-3-[(E)-2-(2,4-difluorophenyl)ethenyl]-4,5-dihydroxycyclopent-2-en-1-one?
(4S,5R)-3-[(E)-2-(2,4-difluorophenyl)ethenyl]-4,5-dihydroxycyclopent-2-en-1-one has a molecular weight of 252.22 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[(E)-2-(2,4-difluorophenyl)ethenyl]-4,5-dihydroxycyclopent-2-en-1-one is sourced from PubChem (CID 178074843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).