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

C20H19ClO2 — CID 58502799

IUPAC2-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
SMILESCCc1ccc(-c2ccc(Cl)cc2C)cc1C1=C(O)CCC1=O
InChIInChI=1S/C20H19ClO2/c1-3-13-4-5-14(16-7-6-15(21)10-12(16)2)11-17(13)20-18(22)8-9-19(20)23/h4-7,10-11,22H,3,8-9H2,1-2H3
InChIKeySHQZGXVDRBBVDI-UHFFFAOYSA-N
MW326.82 g/mol
LogP5.51
Rot. Bonds3

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

2-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one (PubChem CID 58502799) has the molecular formula C20H19ClO2 and a molecular weight of 326.82 g/mol. Its IUPAC name is 2-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
PubChem CID58502799
Molecular FormulaC20H19ClO2
Molecular Weight326.82 g/mol
Exact Mass326.11
IUPAC Name2-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
SMILESCCc1ccc(-c2ccc(Cl)cc2C)cc1C1=C(O)CCC1=O
InChIInChI=1S/C20H19ClO2/c1-3-13-4-5-14(16-7-6-15(21)10-12(16)2)11-17(13)20-18(22)8-9-19(20)23/h4-7,10-11,22H,3,8-9H2,1-2H3
InChIKeySHQZGXVDRBBVDI-UHFFFAOYSA-N
XLogP5.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.82
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[5-(4-chlorophenoxy)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
CID 58061466
4-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58515677
3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]octa-3,6-dien-2-one
CID 76807956
(1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]octa-3,6-dien-2-one
CID 152776118
4-(4-chloro-2-methylphenyl)-2-ethylaniline
CID 172652422
(2R,6R,7R)-4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 118125578
(1R,2R,6S,7S)-4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one
CID 66684407
4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one
CID 77178053
2-[5-(4-bromophenoxy)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
CID 58061457
4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one
CID 129147426
2-[5-(4-chlorophenyl)-2-ethylphenyl]-5-(1,3-dioxolan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one
CID 58079325
6-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 91295744

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one?
The IUPAC name of 2-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one (CID 58502799) is 2-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one.
What is the SMILES notation for 2-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one?
The canonical SMILES for 2-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one is CCc1ccc(-c2ccc(Cl)cc2C)cc1C1=C(O)CCC1=O.
What is the InChIKey of 2-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one?
The InChIKey is SHQZGXVDRBBVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClO2/c1-3-13-4-5-14(16-7-6-15(21)10-12(16)2)11-17(13)20-18(22)8-9-19(20)23/h4-7,10-11,22H,3,8-9H2,1-2H3.
What are the key properties of 2-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one?
2-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one has a molecular weight of 326.82 g/mol, XLogP of 5.51, 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-methylphenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one is sourced from PubChem (CID 58502799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).