9-[4-(5-chloro-2-methoxyphenyl)-2-ethylphenyl]-8-hydroxy-7,7-dimethyl-6-oxaspiro[4.5]dec-8-en-10-one

C26H29ClO4 — CID 59562706

IUPAC9-[4-(5-chloro-2-methoxyphenyl)-2-ethylphenyl]-8-hydroxy-7,7-dimethyl-6-oxaspiro[4.5]dec-8-en-10-one
SMILESCCc1cc(-c2cc(Cl)ccc2OC)ccc1C1=C(O)C(C)(C)OC2(CCCC2)C1=O
InChIInChI=1S/C26H29ClO4/c1-5-16-14-17(20-15-18(27)9-11-21(20)30-4)8-10-19(16)22-23(28)25(2,3)31-26(24(22)29)12-6-7-13-26/h8-11,14-15,28H,5-7,12-13H2,1-4H3
InChIKeyJHTZFXIZXQKMBK-UHFFFAOYSA-N
MW440.97 g/mol
LogP6.54
Rot. Bonds4

About 9-[4-(5-chloro-2-methoxyphenyl)-2-ethylphenyl]-8-hydroxy-7,7-dimethyl-6-oxaspiro[4.5]dec-8-en-10-one

9-[4-(5-chloro-2-methoxyphenyl)-2-ethylphenyl]-8-hydroxy-7,7-dimethyl-6-oxaspiro[4.5]dec-8-en-10-one (PubChem CID 59562706) has the molecular formula C26H29ClO4 and a molecular weight of 440.97 g/mol. Its IUPAC name is 9-[4-(5-chloro-2-methoxyphenyl)-2-ethylphenyl]-8-hydroxy-7,7-dimethyl-6-oxaspiro[4.5]dec-8-en-10-one.

Molecular Properties

Compound Name9-[4-(5-chloro-2-methoxyphenyl)-2-ethylphenyl]-8-hydroxy-7,7-dimethyl-6-oxaspiro[4.5]dec-8-en-10-one
PubChem CID59562706
Molecular FormulaC26H29ClO4
Molecular Weight440.97 g/mol
Exact Mass440.18
IUPAC Name9-[4-(5-chloro-2-methoxyphenyl)-2-ethylphenyl]-8-hydroxy-7,7-dimethyl-6-oxaspiro[4.5]dec-8-en-10-one
SMILESCCc1cc(-c2cc(Cl)ccc2OC)ccc1C1=C(O)C(C)(C)OC2(CCCC2)C1=O
InChIInChI=1S/C26H29ClO4/c1-5-16-14-17(20-15-18(27)9-11-21(20)30-4)8-10-19(16)22-23(28)25(2,3)31-26(24(22)29)12-6-7-13-26/h8-11,14-15,28H,5-7,12-13H2,1-4H3
InChIKeyJHTZFXIZXQKMBK-UHFFFAOYSA-N
XLogP6.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.97
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(5-chloro-2-methoxyphenyl)-2-ethylphenyl]-8-hydroxy-7,7-dimethyl-6-oxaspiro[4.5]dec-8-en-10-one?
The IUPAC name of 9-[4-(5-chloro-2-methoxyphenyl)-2-ethylphenyl]-8-hydroxy-7,7-dimethyl-6-oxaspiro[4.5]dec-8-en-10-one (CID 59562706) is 9-[4-(5-chloro-2-methoxyphenyl)-2-ethylphenyl]-8-hydroxy-7,7-dimethyl-6-oxaspiro[4.5]dec-8-en-10-one.
What is the SMILES notation for 9-[4-(5-chloro-2-methoxyphenyl)-2-ethylphenyl]-8-hydroxy-7,7-dimethyl-6-oxaspiro[4.5]dec-8-en-10-one?
The canonical SMILES for 9-[4-(5-chloro-2-methoxyphenyl)-2-ethylphenyl]-8-hydroxy-7,7-dimethyl-6-oxaspiro[4.5]dec-8-en-10-one is CCc1cc(-c2cc(Cl)ccc2OC)ccc1C1=C(O)C(C)(C)OC2(CCCC2)C1=O.
What is the InChIKey of 9-[4-(5-chloro-2-methoxyphenyl)-2-ethylphenyl]-8-hydroxy-7,7-dimethyl-6-oxaspiro[4.5]dec-8-en-10-one?
The InChIKey is JHTZFXIZXQKMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClO4/c1-5-16-14-17(20-15-18(27)9-11-21(20)30-4)8-10-19(16)22-23(28)25(2,3)31-26(24(22)29)12-6-7-13-26/h8-11,14-15,28H,5-7,12-13H2,1-4H3.
What are the key properties of 9-[4-(5-chloro-2-methoxyphenyl)-2-ethylphenyl]-8-hydroxy-7,7-dimethyl-6-oxaspiro[4.5]dec-8-en-10-one?
9-[4-(5-chloro-2-methoxyphenyl)-2-ethylphenyl]-8-hydroxy-7,7-dimethyl-6-oxaspiro[4.5]dec-8-en-10-one has a molecular weight of 440.97 g/mol, XLogP of 6.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(5-chloro-2-methoxyphenyl)-2-ethylphenyl]-8-hydroxy-7,7-dimethyl-6-oxaspiro[4.5]dec-8-en-10-one is sourced from PubChem (CID 59562706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).