ethyl 2-(5-cyano-14-methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)acetate

C21H19NO3 — CID 140704607

IUPACethyl 2-(5-cyano-14-methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)acetate
SMILESCCOC(=O)CC1=Cc2ccc(OC)cc2Cc2cc(C#N)ccc21
InChIInChI=1S/C21H19NO3/c1-3-25-21(23)12-18-9-15-5-6-19(24-2)11-16(15)10-17-8-14(13-22)4-7-20(17)18/h4-9,11H,3,10,12H2,1-2H3
InChIKeyPLMSGPZIJQAQCT-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.96
Rot. Bonds4

About ethyl 2-(5-cyano-14-methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)acetate

ethyl 2-(5-cyano-14-methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)acetate (PubChem CID 140704607) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is ethyl 2-(5-cyano-14-methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-cyano-14-methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)acetate
PubChem CID140704607
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Nameethyl 2-(5-cyano-14-methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)acetate
SMILESCCOC(=O)CC1=Cc2ccc(OC)cc2Cc2cc(C#N)ccc21
InChIInChI=1S/C21H19NO3/c1-3-25-21(23)12-18-9-15-5-6-19(24-2)11-16(15)10-17-8-14(13-22)4-7-20(17)18/h4-9,11H,3,10,12H2,1-2H3
InChIKeyPLMSGPZIJQAQCT-UHFFFAOYSA-N
XLogP3.96
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(5-cyano-14-methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)acetate with MolForge

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Related Compounds

ethyl 5,13,14-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,8,11,13-heptaene-9-carboxylate
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ethyl 2-(2-bromo-5-cyanophenyl)acetate
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3,6-dimethoxy-10H-anthracen-9-one
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CID 118222156

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-cyano-14-methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)acetate?
The IUPAC name of ethyl 2-(5-cyano-14-methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)acetate (CID 140704607) is ethyl 2-(5-cyano-14-methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)acetate.
What is the SMILES notation for ethyl 2-(5-cyano-14-methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)acetate?
The canonical SMILES for ethyl 2-(5-cyano-14-methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)acetate is CCOC(=O)CC1=Cc2ccc(OC)cc2Cc2cc(C#N)ccc21.
What is the InChIKey of ethyl 2-(5-cyano-14-methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)acetate?
The InChIKey is PLMSGPZIJQAQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c1-3-25-21(23)12-18-9-15-5-6-19(24-2)11-16(15)10-17-8-14(13-22)4-7-20(17)18/h4-9,11H,3,10,12H2,1-2H3.
What are the key properties of ethyl 2-(5-cyano-14-methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)acetate?
ethyl 2-(5-cyano-14-methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)acetate has a molecular weight of 333.39 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-cyano-14-methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)acetate is sourced from PubChem (CID 140704607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).