ethyl 2-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)acetate

C19H17ClO2 — CID 54425663

IUPACethyl 2-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)acetate
SMILESCCOC(=O)C=C1c2ccccc2CCc2cc(Cl)ccc21
InChIInChI=1S/C19H17ClO2/c1-2-22-19(21)12-18-16-6-4-3-5-13(16)7-8-14-11-15(20)9-10-17(14)18/h3-6,9-12H,2,7-8H2,1H3
InChIKeyWDWURXBIZZRWRZ-UHFFFAOYSA-N
MW312.80 g/mol
LogP4.43
Rot. Bonds2

About ethyl 2-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)acetate

ethyl 2-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)acetate (PubChem CID 54425663) has the molecular formula C19H17ClO2 and a molecular weight of 312.80 g/mol. Its IUPAC name is ethyl 2-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)acetate.

Molecular Properties

Compound Nameethyl 2-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)acetate
PubChem CID54425663
Molecular FormulaC19H17ClO2
Molecular Weight312.80 g/mol
Exact Mass312.09
IUPAC Nameethyl 2-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)acetate
SMILESCCOC(=O)C=C1c2ccccc2CCc2cc(Cl)ccc21
InChIInChI=1S/C19H17ClO2/c1-2-22-19(21)12-18-16-6-4-3-5-13(16)7-8-14-11-15(20)9-10-17(14)18/h3-6,9-12H,2,7-8H2,1H3
InChIKeyWDWURXBIZZRWRZ-UHFFFAOYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)acetate?
The IUPAC name of ethyl 2-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)acetate (CID 54425663) is ethyl 2-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)acetate.
What is the SMILES notation for ethyl 2-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)acetate?
The canonical SMILES for ethyl 2-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)acetate is CCOC(=O)C=C1c2ccccc2CCc2cc(Cl)ccc21.
What is the InChIKey of ethyl 2-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)acetate?
The InChIKey is WDWURXBIZZRWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClO2/c1-2-22-19(21)12-18-16-6-4-3-5-13(16)7-8-14-11-15(20)9-10-17(14)18/h3-6,9-12H,2,7-8H2,1H3.
What are the key properties of ethyl 2-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)acetate?
ethyl 2-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)acetate has a molecular weight of 312.80 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)acetate is sourced from PubChem (CID 54425663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).