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

C23H24ClNO3 — CID 58515708

IUPAC4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
SMILESCCc1ccc(-c2ccc(Cl)nc2)cc1C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C23H24ClNO3/c1-6-13-7-8-14(15-9-10-17(24)25-12-15)11-16(13)18-19(26)22(2,3)21(28)23(4,5)20(18)27/h7-12,26H,6H2,1-5H3
InChIKeyNOTCGUPDQQIGNO-UHFFFAOYSA-N
MW397.90 g/mol
LogP5.44
Rot. Bonds3

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

4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione (PubChem CID 58515708) has the molecular formula C23H24ClNO3 and a molecular weight of 397.90 g/mol. Its IUPAC name is 4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
PubChem CID58515708
Molecular FormulaC23H24ClNO3
Molecular Weight397.90 g/mol
Exact Mass397.14
IUPAC Name4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
SMILESCCc1ccc(-c2ccc(Cl)nc2)cc1C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C23H24ClNO3/c1-6-13-7-8-14(15-9-10-17(24)25-12-15)11-16(13)18-19(26)22(2,3)21(28)23(4,5)20(18)27/h7-12,26H,6H2,1-5H3
InChIKeyNOTCGUPDQQIGNO-UHFFFAOYSA-N
XLogP5.44
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.90
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The IUPAC name of 4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione (CID 58515708) is 4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione is CCc1ccc(-c2ccc(Cl)nc2)cc1C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O.
What is the InChIKey of 4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The InChIKey is NOTCGUPDQQIGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO3/c1-6-13-7-8-14(15-9-10-17(24)25-12-15)11-16(13)18-19(26)22(2,3)21(28)23(4,5)20(18)27/h7-12,26H,6H2,1-5H3.
What are the key properties of 4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione has a molecular weight of 397.90 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 58515708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).