2-[5-(4-chloro-2,3-difluorophenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one

C19H15ClF2O2 — CID 58502805

IUPAC2-[5-(4-chloro-2,3-difluorophenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
SMILESCCc1ccc(-c2ccc(Cl)c(F)c2F)cc1C1=C(O)CCC1=O
InChIInChI=1S/C19H15ClF2O2/c1-2-10-3-4-11(12-5-6-14(20)19(22)18(12)21)9-13(10)17-15(23)7-8-16(17)24/h3-6,9,23H,2,7-8H2,1H3
InChIKeyZJMYUKXXYHJZBS-UHFFFAOYSA-N
MW348.78 g/mol
LogP5.48
Rot. Bonds3

About 2-[5-(4-chloro-2,3-difluorophenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one

2-[5-(4-chloro-2,3-difluorophenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one (PubChem CID 58502805) has the molecular formula C19H15ClF2O2 and a molecular weight of 348.78 g/mol. Its IUPAC name is 2-[5-(4-chloro-2,3-difluorophenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[5-(4-chloro-2,3-difluorophenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
PubChem CID58502805
Molecular FormulaC19H15ClF2O2
Molecular Weight348.78 g/mol
Exact Mass348.07
IUPAC Name2-[5-(4-chloro-2,3-difluorophenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
SMILESCCc1ccc(-c2ccc(Cl)c(F)c2F)cc1C1=C(O)CCC1=O
InChIInChI=1S/C19H15ClF2O2/c1-2-10-3-4-11(12-5-6-14(20)19(22)18(12)21)9-13(10)17-15(23)7-8-16(17)24/h3-6,9,23H,2,7-8H2,1H3
InChIKeyZJMYUKXXYHJZBS-UHFFFAOYSA-N
XLogP5.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.78
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chloro-2,3-difluorophenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one?
The IUPAC name of 2-[5-(4-chloro-2,3-difluorophenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one (CID 58502805) is 2-[5-(4-chloro-2,3-difluorophenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one.
What is the SMILES notation for 2-[5-(4-chloro-2,3-difluorophenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one?
The canonical SMILES for 2-[5-(4-chloro-2,3-difluorophenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one is CCc1ccc(-c2ccc(Cl)c(F)c2F)cc1C1=C(O)CCC1=O.
What is the InChIKey of 2-[5-(4-chloro-2,3-difluorophenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one?
The InChIKey is ZJMYUKXXYHJZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2O2/c1-2-10-3-4-11(12-5-6-14(20)19(22)18(12)21)9-13(10)17-15(23)7-8-16(17)24/h3-6,9,23H,2,7-8H2,1H3.
What are the key properties of 2-[5-(4-chloro-2,3-difluorophenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one?
2-[5-(4-chloro-2,3-difluorophenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one has a molecular weight of 348.78 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chloro-2,3-difluorophenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one is sourced from PubChem (CID 58502805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).