1-[3-acetyl-6-hydroxy-4-(4-methoxyanilino)-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone

C24H26N2O6 — CID 3921217

IUPAC1-[3-acetyl-6-hydroxy-4-(4-methoxyanilino)-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone
SMILESCOc1ccc(NC2=C(C(C)=O)C(c3ccc([N+](=O)[O-])cc3)C(C(C)=O)C(C)(O)C2)cc1
InChIInChI=1S/C24H26N2O6/c1-14(27)21-20(25-17-7-11-19(32-4)12-8-17)13-24(3,29)23(15(2)28)22(21)16-5-9-18(10-6-16)26(30)31/h5-12,22-23,25,29H,13H2,1-4H3
InChIKeyYJRVYTFYWPFVFT-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.00
Rot. Bonds7

About 1-[3-acetyl-6-hydroxy-4-(4-methoxyanilino)-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone

1-[3-acetyl-6-hydroxy-4-(4-methoxyanilino)-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone (PubChem CID 3921217) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is 1-[3-acetyl-6-hydroxy-4-(4-methoxyanilino)-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-acetyl-6-hydroxy-4-(4-methoxyanilino)-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone
PubChem CID3921217
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Name1-[3-acetyl-6-hydroxy-4-(4-methoxyanilino)-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone
SMILESCOc1ccc(NC2=C(C(C)=O)C(c3ccc([N+](=O)[O-])cc3)C(C(C)=O)C(C)(O)C2)cc1
InChIInChI=1S/C24H26N2O6/c1-14(27)21-20(25-17-7-11-19(32-4)12-8-17)13-24(3,29)23(15(2)28)22(21)16-5-9-18(10-6-16)26(30)31/h5-12,22-23,25,29H,13H2,1-4H3
InChIKeyYJRVYTFYWPFVFT-UHFFFAOYSA-N
XLogP4.00
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-acetyl-6-hydroxy-4-(4-methoxyanilino)-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[3-acetyl-6-hydroxy-4-(4-methoxyanilino)-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone (CID 3921217) is 1-[3-acetyl-6-hydroxy-4-(4-methoxyanilino)-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[3-acetyl-6-hydroxy-4-(4-methoxyanilino)-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[3-acetyl-6-hydroxy-4-(4-methoxyanilino)-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone is COc1ccc(NC2=C(C(C)=O)C(c3ccc([N+](=O)[O-])cc3)C(C(C)=O)C(C)(O)C2)cc1.
What is the InChIKey of 1-[3-acetyl-6-hydroxy-4-(4-methoxyanilino)-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone?
The InChIKey is YJRVYTFYWPFVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-14(27)21-20(25-17-7-11-19(32-4)12-8-17)13-24(3,29)23(15(2)28)22(21)16-5-9-18(10-6-16)26(30)31/h5-12,22-23,25,29H,13H2,1-4H3.
What are the key properties of 1-[3-acetyl-6-hydroxy-4-(4-methoxyanilino)-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone?
1-[3-acetyl-6-hydroxy-4-(4-methoxyanilino)-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone has a molecular weight of 438.48 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-acetyl-6-hydroxy-4-(4-methoxyanilino)-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 3921217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).