2-[4-[11-(diethylamino)-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethanol

C43H42F3NO5 — CID 67171940

IUPAC2-[4-[11-(diethylamino)-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethanol
SMILESCCN(CC)c1cc2c3c(c4c(c2cc1OC)OC(c1ccc(OC)cc1)(c1ccc(OCCO)cc1)C=C4)C(C)(C)c1cc(C(F)(F)F)ccc1-3
InChIInChI=1S/C43H42F3NO5/c1-7-47(8-2)36-24-33-34(25-37(36)50-6)40-32(39-38(33)31-18-13-28(43(44,45)46)23-35(31)41(39,3)4)19-20-42(52-40,26-9-14-29(49-5)15-10-26)27-11-16-30(17-12-27)51-22-21-48/h9-20,23-25,48H,7-8,21-22H2,1-6H3
InChIKeyOJGNPGIOKJQTAB-UHFFFAOYSA-N
MW709.80 g/mol
LogP9.75
Rot. Bonds10

About 2-[4-[11-(diethylamino)-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethanol

2-[4-[11-(diethylamino)-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethanol (PubChem CID 67171940) has the molecular formula C43H42F3NO5 and a molecular weight of 709.80 g/mol. Its IUPAC name is 2-[4-[11-(diethylamino)-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[11-(diethylamino)-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethanol
PubChem CID67171940
Molecular FormulaC43H42F3NO5
Molecular Weight709.80 g/mol
Exact Mass709.30
IUPAC Name2-[4-[11-(diethylamino)-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethanol
SMILESCCN(CC)c1cc2c3c(c4c(c2cc1OC)OC(c1ccc(OC)cc1)(c1ccc(OCCO)cc1)C=C4)C(C)(C)c1cc(C(F)(F)F)ccc1-3
InChIInChI=1S/C43H42F3NO5/c1-7-47(8-2)36-24-33-34(25-37(36)50-6)40-32(39-38(33)31-18-13-28(43(44,45)46)23-35(31)41(39,3)4)19-20-42(52-40,26-9-14-29(49-5)15-10-26)27-11-16-30(17-12-27)51-22-21-48/h9-20,23-25,48H,7-8,21-22H2,1-6H3
InChIKeyOJGNPGIOKJQTAB-UHFFFAOYSA-N
XLogP9.75
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.80
LogP ≤ 59.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[11-(diethylamino)-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[11-(diethylamino)-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethanol?
The IUPAC name of 2-[4-[11-(diethylamino)-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethanol (CID 67171940) is 2-[4-[11-(diethylamino)-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethanol.
What is the SMILES notation for 2-[4-[11-(diethylamino)-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethanol?
The canonical SMILES for 2-[4-[11-(diethylamino)-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethanol is CCN(CC)c1cc2c3c(c4c(c2cc1OC)OC(c1ccc(OC)cc1)(c1ccc(OCCO)cc1)C=C4)C(C)(C)c1cc(C(F)(F)F)ccc1-3.
What is the InChIKey of 2-[4-[11-(diethylamino)-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethanol?
The InChIKey is OJGNPGIOKJQTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42F3NO5/c1-7-47(8-2)36-24-33-34(25-37(36)50-6)40-32(39-38(33)31-18-13-28(43(44,45)46)23-35(31)41(39,3)4)19-20-42(52-40,26-9-14-29(49-5)15-10-26)27-11-16-30(17-12-27)51-22-21-48/h9-20,23-25,48H,7-8,21-22H2,1-6H3.
What are the key properties of 2-[4-[11-(diethylamino)-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethanol?
2-[4-[11-(diethylamino)-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethanol has a molecular weight of 709.80 g/mol, XLogP of 9.75, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[11-(diethylamino)-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethanol is sourced from PubChem (CID 67171940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).