ethane;14-(2-ethylhexyl)-18-prop-2-enyl-10-[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9(19),10,12(20),16-octaen-13-one

C40H46F3NO2 — CID 178035264

IUPACethane;14-(2-ethylhexyl)-18-prop-2-enyl-10-[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9(19),10,12(20),16-octaen-13-one
SMILESC=CCc1cc2c3c(cc(-c4ccc(C(F)(F)F)cc4)c4c3c1-c1ccccc1O4)C(=O)N(CC(CC)CCCC)C2.CC.CC
InChIInChI=1S/C36H34F3NO2.2C2H6/c1-4-7-11-22(6-3)20-40-21-25-18-24(10-5-2)31-27-12-8-9-13-30(27)42-34-28(19-29(35(40)41)32(25)33(31)34)23-14-16-26(17-15-23)36(37,38)39;2*1-2/h5,8-9,12-19,22H,2,4,6-7,10-11,20-21H2,1,3H3;2*1-2H3
InChIKeyZBORLUMSZJMEOQ-UHFFFAOYSA-N
MW629.81 g/mol
LogP12.25
Rot. Bonds9

About ethane;14-(2-ethylhexyl)-18-prop-2-enyl-10-[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9(19),10,12(20),16-octaen-13-one

ethane;14-(2-ethylhexyl)-18-prop-2-enyl-10-[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9(19),10,12(20),16-octaen-13-one (PubChem CID 178035264) has the molecular formula C40H46F3NO2 and a molecular weight of 629.81 g/mol. Its IUPAC name is ethane;14-(2-ethylhexyl)-18-prop-2-enyl-10-[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9(19),10,12(20),16-octaen-13-one.

Molecular Properties

Compound Nameethane;14-(2-ethylhexyl)-18-prop-2-enyl-10-[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9(19),10,12(20),16-octaen-13-one
PubChem CID178035264
Molecular FormulaC40H46F3NO2
Molecular Weight629.81 g/mol
Exact Mass629.35
IUPAC Nameethane;14-(2-ethylhexyl)-18-prop-2-enyl-10-[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9(19),10,12(20),16-octaen-13-one
SMILESC=CCc1cc2c3c(cc(-c4ccc(C(F)(F)F)cc4)c4c3c1-c1ccccc1O4)C(=O)N(CC(CC)CCCC)C2.CC.CC
InChIInChI=1S/C36H34F3NO2.2C2H6/c1-4-7-11-22(6-3)20-40-21-25-18-24(10-5-2)31-27-12-8-9-13-30(27)42-34-28(19-29(35(40)41)32(25)33(31)34)23-14-16-26(17-15-23)36(37,38)39;2*1-2/h5,8-9,12-19,22H,2,4,6-7,10-11,20-21H2,1,3H3;2*1-2H3
InChIKeyZBORLUMSZJMEOQ-UHFFFAOYSA-N
XLogP12.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.81
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;14-(2-ethylhexyl)-18-prop-2-enyl-10-[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9(19),10,12(20),16-octaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;14-(2-ethylhexyl)-18-prop-2-enyl-10-[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9(19),10,12(20),16-octaen-13-one?
The IUPAC name of ethane;14-(2-ethylhexyl)-18-prop-2-enyl-10-[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9(19),10,12(20),16-octaen-13-one (CID 178035264) is ethane;14-(2-ethylhexyl)-18-prop-2-enyl-10-[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9(19),10,12(20),16-octaen-13-one.
What is the SMILES notation for ethane;14-(2-ethylhexyl)-18-prop-2-enyl-10-[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9(19),10,12(20),16-octaen-13-one?
The canonical SMILES for ethane;14-(2-ethylhexyl)-18-prop-2-enyl-10-[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9(19),10,12(20),16-octaen-13-one is C=CCc1cc2c3c(cc(-c4ccc(C(F)(F)F)cc4)c4c3c1-c1ccccc1O4)C(=O)N(CC(CC)CCCC)C2.CC.CC.
What is the InChIKey of ethane;14-(2-ethylhexyl)-18-prop-2-enyl-10-[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9(19),10,12(20),16-octaen-13-one?
The InChIKey is ZBORLUMSZJMEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F3NO2.2C2H6/c1-4-7-11-22(6-3)20-40-21-25-18-24(10-5-2)31-27-12-8-9-13-30(27)42-34-28(19-29(35(40)41)32(25)33(31)34)23-14-16-26(17-15-23)36(37,38)39;2*1-2/h5,8-9,12-19,22H,2,4,6-7,10-11,20-21H2,1,3H3;2*1-2H3.
What are the key properties of ethane;14-(2-ethylhexyl)-18-prop-2-enyl-10-[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9(19),10,12(20),16-octaen-13-one?
ethane;14-(2-ethylhexyl)-18-prop-2-enyl-10-[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9(19),10,12(20),16-octaen-13-one has a molecular weight of 629.81 g/mol, XLogP of 12.25, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;14-(2-ethylhexyl)-18-prop-2-enyl-10-[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9(19),10,12(20),16-octaen-13-one is sourced from PubChem (CID 178035264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).