4-[4-(5-chloro-2-methoxyphenyl)-2-ethylphenyl]-3-hydroxy-2,2-dimethyl-1-oxaspiro[5.5]undec-3-en-5-one

C27H31ClO4 — CID 59562710

IUPAC4-[4-(5-chloro-2-methoxyphenyl)-2-ethylphenyl]-3-hydroxy-2,2-dimethyl-1-oxaspiro[5.5]undec-3-en-5-one
SMILESCCc1cc(-c2cc(Cl)ccc2OC)ccc1C1=C(O)C(C)(C)OC2(CCCCC2)C1=O
InChIInChI=1S/C27H31ClO4/c1-5-17-15-18(21-16-19(28)10-12-22(21)31-4)9-11-20(17)23-24(29)26(2,3)32-27(25(23)30)13-7-6-8-14-27/h9-12,15-16,29H,5-8,13-14H2,1-4H3
InChIKeyHYCJLKPWFCKMMD-UHFFFAOYSA-N
MW454.99 g/mol
LogP6.93
Rot. Bonds4

About 4-[4-(5-chloro-2-methoxyphenyl)-2-ethylphenyl]-3-hydroxy-2,2-dimethyl-1-oxaspiro[5.5]undec-3-en-5-one

4-[4-(5-chloro-2-methoxyphenyl)-2-ethylphenyl]-3-hydroxy-2,2-dimethyl-1-oxaspiro[5.5]undec-3-en-5-one (PubChem CID 59562710) has the molecular formula C27H31ClO4 and a molecular weight of 454.99 g/mol. Its IUPAC name is 4-[4-(5-chloro-2-methoxyphenyl)-2-ethylphenyl]-3-hydroxy-2,2-dimethyl-1-oxaspiro[5.5]undec-3-en-5-one.

Molecular Properties

Compound Name4-[4-(5-chloro-2-methoxyphenyl)-2-ethylphenyl]-3-hydroxy-2,2-dimethyl-1-oxaspiro[5.5]undec-3-en-5-one
PubChem CID59562710
Molecular FormulaC27H31ClO4
Molecular Weight454.99 g/mol
Exact Mass454.19
IUPAC Name4-[4-(5-chloro-2-methoxyphenyl)-2-ethylphenyl]-3-hydroxy-2,2-dimethyl-1-oxaspiro[5.5]undec-3-en-5-one
SMILESCCc1cc(-c2cc(Cl)ccc2OC)ccc1C1=C(O)C(C)(C)OC2(CCCCC2)C1=O
InChIInChI=1S/C27H31ClO4/c1-5-17-15-18(21-16-19(28)10-12-22(21)31-4)9-11-20(17)23-24(29)26(2,3)32-27(25(23)30)13-7-6-8-14-27/h9-12,15-16,29H,5-8,13-14H2,1-4H3
InChIKeyHYCJLKPWFCKMMD-UHFFFAOYSA-N
XLogP6.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.99
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-[4-(5-chloro-2-methoxyphenyl)-2-ethylphenyl]-8-hydroxy-7,7-dimethyl-6-oxaspiro[4.5]dec-8-en-10-one
CID 59562706
4-[4-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 59562603
2-ethyl-4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-5-hydroxy-2,6,6-trimethylpyran-3-one
CID 59562667
4-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58515677
4-[4-(3,4-dichlorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 59562725
4-[4-(5-chlorothiophen-2-yl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 59562620
4-[4-(6-chloroquinolin-2-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58061413
4-[5-(4-chlorophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58061165
(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
(1-aminocyclohexyl)-(5-chloro-2-methoxyphenyl)methanone
CID 116550581
N-[[4-(5-chloro-2-methoxyphenyl)-2-fluorophenyl]methyl]ethanamine
CID 61034237
4-(5-chloro-2-methoxyphenyl)phthalic acid
CID 21072423

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-2-methoxyphenyl)-2-ethylphenyl]-3-hydroxy-2,2-dimethyl-1-oxaspiro[5.5]undec-3-en-5-one?
The IUPAC name of 4-[4-(5-chloro-2-methoxyphenyl)-2-ethylphenyl]-3-hydroxy-2,2-dimethyl-1-oxaspiro[5.5]undec-3-en-5-one (CID 59562710) is 4-[4-(5-chloro-2-methoxyphenyl)-2-ethylphenyl]-3-hydroxy-2,2-dimethyl-1-oxaspiro[5.5]undec-3-en-5-one.
What is the SMILES notation for 4-[4-(5-chloro-2-methoxyphenyl)-2-ethylphenyl]-3-hydroxy-2,2-dimethyl-1-oxaspiro[5.5]undec-3-en-5-one?
The canonical SMILES for 4-[4-(5-chloro-2-methoxyphenyl)-2-ethylphenyl]-3-hydroxy-2,2-dimethyl-1-oxaspiro[5.5]undec-3-en-5-one is CCc1cc(-c2cc(Cl)ccc2OC)ccc1C1=C(O)C(C)(C)OC2(CCCCC2)C1=O.
What is the InChIKey of 4-[4-(5-chloro-2-methoxyphenyl)-2-ethylphenyl]-3-hydroxy-2,2-dimethyl-1-oxaspiro[5.5]undec-3-en-5-one?
The InChIKey is HYCJLKPWFCKMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClO4/c1-5-17-15-18(21-16-19(28)10-12-22(21)31-4)9-11-20(17)23-24(29)26(2,3)32-27(25(23)30)13-7-6-8-14-27/h9-12,15-16,29H,5-8,13-14H2,1-4H3.
What are the key properties of 4-[4-(5-chloro-2-methoxyphenyl)-2-ethylphenyl]-3-hydroxy-2,2-dimethyl-1-oxaspiro[5.5]undec-3-en-5-one?
4-[4-(5-chloro-2-methoxyphenyl)-2-ethylphenyl]-3-hydroxy-2,2-dimethyl-1-oxaspiro[5.5]undec-3-en-5-one has a molecular weight of 454.99 g/mol, XLogP of 6.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-2-methoxyphenyl)-2-ethylphenyl]-3-hydroxy-2,2-dimethyl-1-oxaspiro[5.5]undec-3-en-5-one is sourced from PubChem (CID 59562710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).