3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]-N-cyclopropylbenzamide

C26H26ClNO4 — CID 59159723

IUPAC3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]-N-cyclopropylbenzamide
SMILESCc1cc(-c2cccc(C(=O)NC3CC3)c2)c(Cl)cc1C1=C(O)C2(CCCCC2)OC1=O
InChIInChI=1S/C26H26ClNO4/c1-15-12-20(16-6-5-7-17(13-16)24(30)28-18-8-9-18)21(27)14-19(15)22-23(29)26(32-25(22)31)10-3-2-4-11-26/h5-7,12-14,18,29H,2-4,8-11H2,1H3,(H,28,30)
InChIKeyQMXRHBHFPBHZAM-UHFFFAOYSA-N
MW451.95 g/mol
LogP5.74
Rot. Bonds4

About 3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]-N-cyclopropylbenzamide

3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]-N-cyclopropylbenzamide (PubChem CID 59159723) has the molecular formula C26H26ClNO4 and a molecular weight of 451.95 g/mol. Its IUPAC name is 3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]-N-cyclopropylbenzamide
PubChem CID59159723
Molecular FormulaC26H26ClNO4
Molecular Weight451.95 g/mol
Exact Mass451.16
IUPAC Name3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]-N-cyclopropylbenzamide
SMILESCc1cc(-c2cccc(C(=O)NC3CC3)c2)c(Cl)cc1C1=C(O)C2(CCCCC2)OC1=O
InChIInChI=1S/C26H26ClNO4/c1-15-12-20(16-6-5-7-17(13-16)24(30)28-18-8-9-18)21(27)14-19(15)22-23(29)26(32-25(22)31)10-3-2-4-11-26/h5-7,12-14,18,29H,2-4,8-11H2,1H3,(H,28,30)
InChIKeyQMXRHBHFPBHZAM-UHFFFAOYSA-N
XLogP5.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.95
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(4-aminophenyl)-5-chloro-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
CID 59159696
3'-[5-chloro-2-methyl-4-(3-nitrophenyl)phenyl]-4'-hydroxyspiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-furan]-2'-one
CID 59159850
3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-(2-cyclopentylacetyl)-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one
CID 59159789
3-[5-chloro-4-(3-ethenylsulfonylphenyl)-2-methylphenyl]-4-hydroxy-8-(morpholine-4-carbonyl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
CID 143631672
3-(3-chloro-5-hydroxyphenyl)-N-cyclopropylbenzamide
CID 53221507
3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-7-methoxy-1-oxaspiro[4.5]dec-3-en-2-one
CID 67374647
2-[[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]sulfamoyl]ethyl-dimethylazanium
CID 59293157
N-cyclopropyl-3-(2-oxo-1H-pyridin-3-yl)benzamide
CID 53218141
3-(2-chloro-4,5-dimethylphenyl)benzoic acid
CID 115484300
1-N-(5-chloro-2-methylphenyl)-3-N-cyclopropylbenzene-1,3-dicarboxamide
CID 109050783
3-(4-cyano-2-methylphenyl)-N-(oxan-4-yl)benzamide
CID 118769181
N-cyclooctyl-3-methylbenzamide
CID 966011

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]-N-cyclopropylbenzamide?
The IUPAC name of 3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]-N-cyclopropylbenzamide (CID 59159723) is 3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]-N-cyclopropylbenzamide.
What is the SMILES notation for 3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]-N-cyclopropylbenzamide?
The canonical SMILES for 3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]-N-cyclopropylbenzamide is Cc1cc(-c2cccc(C(=O)NC3CC3)c2)c(Cl)cc1C1=C(O)C2(CCCCC2)OC1=O.
What is the InChIKey of 3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]-N-cyclopropylbenzamide?
The InChIKey is QMXRHBHFPBHZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO4/c1-15-12-20(16-6-5-7-17(13-16)24(30)28-18-8-9-18)21(27)14-19(15)22-23(29)26(32-25(22)31)10-3-2-4-11-26/h5-7,12-14,18,29H,2-4,8-11H2,1H3,(H,28,30).
What are the key properties of 3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]-N-cyclopropylbenzamide?
3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]-N-cyclopropylbenzamide has a molecular weight of 451.95 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]-N-cyclopropylbenzamide is sourced from PubChem (CID 59159723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).