4-[5-(4,6-dimethyl-3-pyridinyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione

C24H27NO3 — CID 143907606

IUPAC4-[5-(4,6-dimethyl-3-pyridinyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
SMILESCc1cc(C)c(-c2ccc(C)c(C3=C(O)C(C)(C)C(=O)C(C)(C)C3=O)c2)cn1
InChIInChI=1S/C24H27NO3/c1-13-8-9-16(18-12-25-15(3)10-14(18)2)11-17(13)19-20(26)23(4,5)22(28)24(6,7)21(19)27/h8-12,26H,1-7H3
InChIKeyHVNLOOJLFVXPTJ-UHFFFAOYSA-N
MW377.48 g/mol
LogP5.15
Rot. Bonds2

About 4-[5-(4,6-dimethyl-3-pyridinyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione

4-[5-(4,6-dimethyl-3-pyridinyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione (PubChem CID 143907606) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is 4-[5-(4,6-dimethyl-3-pyridinyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name4-[5-(4,6-dimethyl-3-pyridinyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
PubChem CID143907606
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name4-[5-(4,6-dimethyl-3-pyridinyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
SMILESCc1cc(C)c(-c2ccc(C)c(C3=C(O)C(C)(C)C(=O)C(C)(C)C3=O)c2)cn1
InChIInChI=1S/C24H27NO3/c1-13-8-9-16(18-12-25-15(3)10-14(18)2)11-17(13)19-20(26)23(4,5)22(28)24(6,7)21(19)27/h8-12,26H,1-7H3
InChIKeyHVNLOOJLFVXPTJ-UHFFFAOYSA-N
XLogP5.15
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4,6-dimethyl-3-pyridinyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The IUPAC name of 4-[5-(4,6-dimethyl-3-pyridinyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione (CID 143907606) is 4-[5-(4,6-dimethyl-3-pyridinyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 4-[5-(4,6-dimethyl-3-pyridinyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 4-[5-(4,6-dimethyl-3-pyridinyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione is Cc1cc(C)c(-c2ccc(C)c(C3=C(O)C(C)(C)C(=O)C(C)(C)C3=O)c2)cn1.
What is the InChIKey of 4-[5-(4,6-dimethyl-3-pyridinyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The InChIKey is HVNLOOJLFVXPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3/c1-13-8-9-16(18-12-25-15(3)10-14(18)2)11-17(13)19-20(26)23(4,5)22(28)24(6,7)21(19)27/h8-12,26H,1-7H3.
What are the key properties of 4-[5-(4,6-dimethyl-3-pyridinyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
4-[5-(4,6-dimethyl-3-pyridinyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione has a molecular weight of 377.48 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4,6-dimethyl-3-pyridinyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 143907606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).