3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-1,8-dioxaspiro[4.5]dec-3-en-2-one

C21H19ClO4 — CID 67378761

IUPAC3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-1,8-dioxaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)C2(CCOCC2)OC1=O
InChIInChI=1S/C21H19ClO4/c1-13-2-3-15(14-4-6-16(22)7-5-14)12-17(13)18-19(23)21(26-20(18)24)8-10-25-11-9-21/h2-7,12,23H,8-11H2,1H3
InChIKeyTVSUCQIIKZVNTB-UHFFFAOYSA-N
MW370.83 g/mol
LogP4.69
Rot. Bonds2

About 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-1,8-dioxaspiro[4.5]dec-3-en-2-one

3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-1,8-dioxaspiro[4.5]dec-3-en-2-one (PubChem CID 67378761) has the molecular formula C21H19ClO4 and a molecular weight of 370.83 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-1,8-dioxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-1,8-dioxaspiro[4.5]dec-3-en-2-one
PubChem CID67378761
Molecular FormulaC21H19ClO4
Molecular Weight370.83 g/mol
Exact Mass370.10
IUPAC Name3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-1,8-dioxaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)C2(CCOCC2)OC1=O
InChIInChI=1S/C21H19ClO4/c1-13-2-3-15(14-4-6-16(22)7-5-14)12-17(13)18-19(23)21(26-20(18)24)8-10-25-11-9-21/h2-7,12,23H,8-11H2,1H3
InChIKeyTVSUCQIIKZVNTB-UHFFFAOYSA-N
XLogP4.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.83
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(4Z)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-phenylbutanoate
CID 44562132
Benzeneacetic acid, 4-chloro-alpha-(3-hydroxy-5-oxo-4-phenyl-2(5H)-furanylidene)-, methyl ester
CID 54675936
Benzeneacetic acid, alpha-(4-(4-chlorophenyl)-3-hydroxy-5-oxo-2(5H)-furanylidene)-, methyl ester, (E)-
CID 54675938
(5Z)-3-(3,5-dichlorophenyl)-4-hydroxy-5-[[3-methyl-4-(2-methylphenyl)phenyl]methylidene]furan-2-one
CID 54728597
(5Z)-5-[(4-chlorophenyl)methylidene]-4-hydroxy-3-(4-phenylphenyl)furan-2-one
CID 54728603
Ethyl 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxofuran-2-carboxylate
CID 171346415
3-[5-Chloro-4-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
CID 54741300
3-[4-(4-Chlorophenyl)-2,5-dimethylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one
CID 54741344
3-[6-Chloro-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one
CID 58436295
(1R,5S)-3-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-(ethoxymethyl)-4-hydroxy-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 58515665
4-[5-(4-Chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58515668
4-[5-(4-Chloro-2,3-difluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58515688

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-1,8-dioxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-1,8-dioxaspiro[4.5]dec-3-en-2-one (CID 67378761) is 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-1,8-dioxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-1,8-dioxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-1,8-dioxaspiro[4.5]dec-3-en-2-one is Cc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)C2(CCOCC2)OC1=O.
What is the InChIKey of 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-1,8-dioxaspiro[4.5]dec-3-en-2-one?
The InChIKey is TVSUCQIIKZVNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClO4/c1-13-2-3-15(14-4-6-16(22)7-5-14)12-17(13)18-19(23)21(26-20(18)24)8-10-25-11-9-21/h2-7,12,23H,8-11H2,1H3.
What are the key properties of 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-1,8-dioxaspiro[4.5]dec-3-en-2-one?
3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-1,8-dioxaspiro[4.5]dec-3-en-2-one has a molecular weight of 370.83 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-1,8-dioxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 67378761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).