9-[5-(4-chlorophenyl)-2-methylphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one

C23H23ClO3 — CID 46830083

IUPAC9-[5-(4-chlorophenyl)-2-methylphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one
SMILESCc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)CC2(CCOCC2)CC1=O
InChIInChI=1S/C23H23ClO3/c1-15-2-3-17(16-4-6-18(24)7-5-16)12-19(15)22-20(25)13-23(14-21(22)26)8-10-27-11-9-23/h2-7,12,25H,8-11,13-14H2,1H3
InChIKeyNSRAOLBRZKCYNJ-UHFFFAOYSA-N
MW382.89 g/mol
LogP5.74
Rot. Bonds2

About 9-[5-(4-chlorophenyl)-2-methylphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one

9-[5-(4-chlorophenyl)-2-methylphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one (PubChem CID 46830083) has the molecular formula C23H23ClO3 and a molecular weight of 382.89 g/mol. Its IUPAC name is 9-[5-(4-chlorophenyl)-2-methylphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one.

Molecular Properties

Compound Name9-[5-(4-chlorophenyl)-2-methylphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one
PubChem CID46830083
Molecular FormulaC23H23ClO3
Molecular Weight382.89 g/mol
Exact Mass382.13
IUPAC Name9-[5-(4-chlorophenyl)-2-methylphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one
SMILESCc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)CC2(CCOCC2)CC1=O
InChIInChI=1S/C23H23ClO3/c1-15-2-3-17(16-4-6-18(24)7-5-16)12-19(15)22-20(25)13-23(14-21(22)26)8-10-27-11-9-23/h2-7,12,25H,8-11,13-14H2,1H3
InChIKeyNSRAOLBRZKCYNJ-UHFFFAOYSA-N
XLogP5.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.89
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[5-(4-chlorophenyl)-2-methylphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one?
The IUPAC name of 9-[5-(4-chlorophenyl)-2-methylphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one (CID 46830083) is 9-[5-(4-chlorophenyl)-2-methylphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one.
What is the SMILES notation for 9-[5-(4-chlorophenyl)-2-methylphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one?
The canonical SMILES for 9-[5-(4-chlorophenyl)-2-methylphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one is Cc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)CC2(CCOCC2)CC1=O.
What is the InChIKey of 9-[5-(4-chlorophenyl)-2-methylphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one?
The InChIKey is NSRAOLBRZKCYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClO3/c1-15-2-3-17(16-4-6-18(24)7-5-16)12-19(15)22-20(25)13-23(14-21(22)26)8-10-27-11-9-23/h2-7,12,25H,8-11,13-14H2,1H3.
What are the key properties of 9-[5-(4-chlorophenyl)-2-methylphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one?
9-[5-(4-chlorophenyl)-2-methylphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one has a molecular weight of 382.89 g/mol, XLogP of 5.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-(4-chlorophenyl)-2-methylphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one is sourced from PubChem (CID 46830083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).