ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)cyclohexane-1-carboxylate

C23H24ClNO2 — CID 71190290

IUPACethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C23H24ClNO2/c1-2-27-23(26)17-8-5-15(6-9-17)21-20-12-11-19(24)14-18(20)10-7-16-4-3-13-25-22(16)21/h3-4,11-14,17H,2,5-10H2,1H3/b21-15-
InChIKeyHGWRWFRHNOSSMO-QNGOZBTKSA-N
MW381.90 g/mol
LogP5.39
Rot. Bonds2

About ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)cyclohexane-1-carboxylate

ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)cyclohexane-1-carboxylate (PubChem CID 71190290) has the molecular formula C23H24ClNO2 and a molecular weight of 381.90 g/mol. Its IUPAC name is ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)cyclohexane-1-carboxylate
PubChem CID71190290
Molecular FormulaC23H24ClNO2
Molecular Weight381.90 g/mol
Exact Mass381.15
IUPAC Nameethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C23H24ClNO2/c1-2-27-23(26)17-8-5-15(6-9-17)21-20-12-11-19(24)14-18(20)10-7-16-4-3-13-25-22(16)21/h3-4,11-14,17H,2,5-10H2,1H3/b21-15-
InChIKeyHGWRWFRHNOSSMO-QNGOZBTKSA-N
XLogP5.39
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.90
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)cyclohexane-1-carboxylate (CID 71190290) is ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)cyclohexane-1-carboxylate is CCOC(=O)C1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)cyclohexane-1-carboxylate?
The InChIKey is HGWRWFRHNOSSMO-QNGOZBTKSA-N. The full InChI is InChI=1S/C23H24ClNO2/c1-2-27-23(26)17-8-5-15(6-9-17)21-20-12-11-19(24)14-18(20)10-7-16-4-3-13-25-22(16)21/h3-4,11-14,17H,2,5-10H2,1H3/b21-15-.
What are the key properties of ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)cyclohexane-1-carboxylate?
ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)cyclohexane-1-carboxylate has a molecular weight of 381.90 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)cyclohexane-1-carboxylate is sourced from PubChem (CID 71190290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).