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

C25H28N2O6 — CID 72636863

IUPAC(7,11-diacetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate
SMILESCC(=O)OC1CC=CC(OC(C)=O)C(OC(=O)C=Cc2cn(C)cn2)Cc2ccccc2C1
InChIInChI=1S/C25H28N2O6/c1-17(28)31-22-9-6-10-23(32-18(2)29)24(14-20-8-5-4-7-19(20)13-22)33-25(30)12-11-21-15-27(3)16-26-21/h4-8,10-12,15-16,22-24H,9,13-14H2,1-3H3
InChIKeyWTHXYQZISYKAMO-UHFFFAOYSA-N
MW452.51 g/mol
LogP2.95
Rot. Bonds5

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

(7,11-diacetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate (PubChem CID 72636863) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is (7,11-diacetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name(7,11-diacetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate
PubChem CID72636863
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name(7,11-diacetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate
SMILESCC(=O)OC1CC=CC(OC(C)=O)C(OC(=O)C=Cc2cn(C)cn2)Cc2ccccc2C1
InChIInChI=1S/C25H28N2O6/c1-17(28)31-22-9-6-10-23(32-18(2)29)24(14-20-8-5-4-7-19(20)13-22)33-25(30)12-11-21-15-27(3)16-26-21/h4-8,10-12,15-16,22-24H,9,13-14H2,1-3H3
InChIKeyWTHXYQZISYKAMO-UHFFFAOYSA-N
XLogP2.95
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 (7,11-diacetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate?
The IUPAC name of (7,11-diacetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate (CID 72636863) is (7,11-diacetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate.
What is the SMILES notation for (7,11-diacetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate?
The canonical SMILES for (7,11-diacetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate is CC(=O)OC1CC=CC(OC(C)=O)C(OC(=O)C=Cc2cn(C)cn2)Cc2ccccc2C1.
What is the InChIKey of (7,11-diacetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate?
The InChIKey is WTHXYQZISYKAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-17(28)31-22-9-6-10-23(32-18(2)29)24(14-20-8-5-4-7-19(20)13-22)33-25(30)12-11-21-15-27(3)16-26-21/h4-8,10-12,15-16,22-24H,9,13-14H2,1-3H3.
What are the key properties of (7,11-diacetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate?
(7,11-diacetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate has a molecular weight of 452.51 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7,11-diacetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-6-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate is sourced from PubChem (CID 72636863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).