[(8Z)-11-acetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate

C23H26N2O4 — CID 11440814

IUPAC[(8Z)-11-acetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
SMILESCC(=O)OC1C/C=C\CC(OC(=O)/C=C/c2cn(C)cn2)Cc2ccccc2C1
InChIInChI=1S/C23H26N2O4/c1-17(26)28-21-9-5-6-10-22(14-19-8-4-3-7-18(19)13-21)29-23(27)12-11-20-15-25(2)16-24-20/h3-8,11-12,15-16,21-22H,9-10,13-14H2,1-2H3/b6-5-,12-11+
InChIKeyXUZGINAAKPPBMZ-OXHHXQHLSA-N
MW394.47 g/mol
LogP3.41
Rot. Bonds4

About [(8Z)-11-acetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate

[(8Z)-11-acetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate (PubChem CID 11440814) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is [(8Z)-11-acetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[(8Z)-11-acetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
PubChem CID11440814
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name[(8Z)-11-acetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
SMILESCC(=O)OC1C/C=C\CC(OC(=O)/C=C/c2cn(C)cn2)Cc2ccccc2C1
InChIInChI=1S/C23H26N2O4/c1-17(26)28-21-9-5-6-10-22(14-19-8-4-3-7-18(19)13-21)29-23(27)12-11-20-15-25(2)16-24-20/h3-8,11-12,15-16,21-22H,9-10,13-14H2,1-2H3/b6-5-,12-11+
InChIKeyXUZGINAAKPPBMZ-OXHHXQHLSA-N
XLogP3.41
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(8Z)-11-acetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
The IUPAC name of [(8Z)-11-acetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate (CID 11440814) is [(8Z)-11-acetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate.
What is the SMILES notation for [(8Z)-11-acetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
The canonical SMILES for [(8Z)-11-acetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate is CC(=O)OC1C/C=C\CC(OC(=O)/C=C/c2cn(C)cn2)Cc2ccccc2C1.
What is the InChIKey of [(8Z)-11-acetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
The InChIKey is XUZGINAAKPPBMZ-OXHHXQHLSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-17(26)28-21-9-5-6-10-22(14-19-8-4-3-7-18(19)13-21)29-23(27)12-11-20-15-25(2)16-24-20/h3-8,11-12,15-16,21-22H,9-10,13-14H2,1-2H3/b6-5-,12-11+.
What are the key properties of [(8Z)-11-acetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
[(8Z)-11-acetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate has a molecular weight of 394.47 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8Z)-11-acetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate is sourced from PubChem (CID 11440814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).