1-[3-acetyl-4-anilino-2-(1,3-benzodioxol-5-yl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone

C24H25NO5 — CID 651398

IUPAC1-[3-acetyl-4-anilino-2-(1,3-benzodioxol-5-yl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone
SMILESCC(=O)C1=C(Nc2ccccc2)CC(C)(O)C(C(C)=O)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C24H25NO5/c1-14(26)21-18(25-17-7-5-4-6-8-17)12-24(3,28)23(15(2)27)22(21)16-9-10-19-20(11-16)30-13-29-19/h4-11,22-23,25,28H,12-13H2,1-3H3
InChIKeyMVBXHMPGMKYCAA-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.81
Rot. Bonds5

About 1-[3-acetyl-4-anilino-2-(1,3-benzodioxol-5-yl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone

1-[3-acetyl-4-anilino-2-(1,3-benzodioxol-5-yl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone (PubChem CID 651398) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-[3-acetyl-4-anilino-2-(1,3-benzodioxol-5-yl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-acetyl-4-anilino-2-(1,3-benzodioxol-5-yl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone
PubChem CID651398
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Name1-[3-acetyl-4-anilino-2-(1,3-benzodioxol-5-yl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone
SMILESCC(=O)C1=C(Nc2ccccc2)CC(C)(O)C(C(C)=O)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C24H25NO5/c1-14(26)21-18(25-17-7-5-4-6-8-17)12-24(3,28)23(15(2)27)22(21)16-9-10-19-20(11-16)30-13-29-19/h4-11,22-23,25,28H,12-13H2,1-3H3
InChIKeyMVBXHMPGMKYCAA-UHFFFAOYSA-N
XLogP3.81
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-acetyl-4-anilino-2-(1,3-benzodioxol-5-yl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[3-acetyl-4-anilino-2-(1,3-benzodioxol-5-yl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone (CID 651398) is 1-[3-acetyl-4-anilino-2-(1,3-benzodioxol-5-yl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[3-acetyl-4-anilino-2-(1,3-benzodioxol-5-yl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[3-acetyl-4-anilino-2-(1,3-benzodioxol-5-yl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone is CC(=O)C1=C(Nc2ccccc2)CC(C)(O)C(C(C)=O)C1c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[3-acetyl-4-anilino-2-(1,3-benzodioxol-5-yl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone?
The InChIKey is MVBXHMPGMKYCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5/c1-14(26)21-18(25-17-7-5-4-6-8-17)12-24(3,28)23(15(2)27)22(21)16-9-10-19-20(11-16)30-13-29-19/h4-11,22-23,25,28H,12-13H2,1-3H3.
What are the key properties of 1-[3-acetyl-4-anilino-2-(1,3-benzodioxol-5-yl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone?
1-[3-acetyl-4-anilino-2-(1,3-benzodioxol-5-yl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone has a molecular weight of 407.47 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-acetyl-4-anilino-2-(1,3-benzodioxol-5-yl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 651398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).