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

C21H24N2O3 — CID 11210346

IUPAC[(8Z)-11-hydroxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
SMILESCn1cnc(/C=C/C(=O)OC2C/C=C\CC(O)Cc3ccccc3C2)c1
InChIInChI=1S/C21H24N2O3/c1-23-14-18(22-15-23)10-11-21(25)26-20-9-5-4-8-19(24)12-16-6-2-3-7-17(16)13-20/h2-7,10-11,14-15,19-20,24H,8-9,12-13H2,1H3/b5-4-,11-10+
InChIKeyYAWIEGCERAXVBY-JWPKELMXSA-N
MW352.43 g/mol
LogP2.84
Rot. Bonds3

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

[(8Z)-11-hydroxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate (PubChem CID 11210346) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is [(8Z)-11-hydroxy-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-hydroxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
PubChem CID11210346
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name[(8Z)-11-hydroxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
SMILESCn1cnc(/C=C/C(=O)OC2C/C=C\CC(O)Cc3ccccc3C2)c1
InChIInChI=1S/C21H24N2O3/c1-23-14-18(22-15-23)10-11-21(25)26-20-9-5-4-8-19(24)12-16-6-2-3-7-17(16)13-20/h2-7,10-11,14-15,19-20,24H,8-9,12-13H2,1H3/b5-4-,11-10+
InChIKeyYAWIEGCERAXVBY-JWPKELMXSA-N
XLogP2.84
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-hydroxy-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-hydroxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate (CID 11210346) is [(8Z)-11-hydroxy-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-hydroxy-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-hydroxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate is Cn1cnc(/C=C/C(=O)OC2C/C=C\CC(O)Cc3ccccc3C2)c1.
What is the InChIKey of [(8Z)-11-hydroxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
The InChIKey is YAWIEGCERAXVBY-JWPKELMXSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-23-14-18(22-15-23)10-11-21(25)26-20-9-5-4-8-19(24)12-16-6-2-3-7-17(16)13-20/h2-7,10-11,14-15,19-20,24H,8-9,12-13H2,1H3/b5-4-,11-10+.
What are the key properties of [(8Z)-11-hydroxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
[(8Z)-11-hydroxy-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 352.43 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8Z)-11-hydroxy-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 11210346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).