7-[2-(4-ethyl-3-methoxyphenyl)ethoxy]-6-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline

C29H32F3NO3 — CID 155573464

IUPAC7-[2-(4-ethyl-3-methoxyphenyl)ethoxy]-6-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCCc1ccc(CCOc2cc3c(cc2OC)CCNC3c2ccc(C(F)(F)F)cc2C)cc1OC
InChIInChI=1S/C29H32F3NO3/c1-5-20-7-6-19(15-25(20)34-3)11-13-36-27-17-24-21(16-26(27)35-4)10-12-33-28(24)23-9-8-22(14-18(23)2)29(30,31)32/h6-9,14-17,28,33H,5,10-13H2,1-4H3
InChIKeySQASIGBUJSPTHS-UHFFFAOYSA-N
MW499.57 g/mol
LogP6.45
Rot. Bonds8

About 7-[2-(4-ethyl-3-methoxyphenyl)ethoxy]-6-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline

7-[2-(4-ethyl-3-methoxyphenyl)ethoxy]-6-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 155573464) has the molecular formula C29H32F3NO3 and a molecular weight of 499.57 g/mol. Its IUPAC name is 7-[2-(4-ethyl-3-methoxyphenyl)ethoxy]-6-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name7-[2-(4-ethyl-3-methoxyphenyl)ethoxy]-6-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID155573464
Molecular FormulaC29H32F3NO3
Molecular Weight499.57 g/mol
Exact Mass499.23
IUPAC Name7-[2-(4-ethyl-3-methoxyphenyl)ethoxy]-6-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCCc1ccc(CCOc2cc3c(cc2OC)CCNC3c2ccc(C(F)(F)F)cc2C)cc1OC
InChIInChI=1S/C29H32F3NO3/c1-5-20-7-6-19(15-25(20)34-3)11-13-36-27-17-24-21(16-26(27)35-4)10-12-33-28(24)23-9-8-22(14-18(23)2)29(30,31)32/h6-9,14-17,28,33H,5,10-13H2,1-4H3
InChIKeySQASIGBUJSPTHS-UHFFFAOYSA-N
XLogP6.45
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-ethyl-3-methoxyphenyl)ethoxy]-6-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 7-[2-(4-ethyl-3-methoxyphenyl)ethoxy]-6-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline (CID 155573464) is 7-[2-(4-ethyl-3-methoxyphenyl)ethoxy]-6-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 7-[2-(4-ethyl-3-methoxyphenyl)ethoxy]-6-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 7-[2-(4-ethyl-3-methoxyphenyl)ethoxy]-6-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline is CCc1ccc(CCOc2cc3c(cc2OC)CCNC3c2ccc(C(F)(F)F)cc2C)cc1OC.
What is the InChIKey of 7-[2-(4-ethyl-3-methoxyphenyl)ethoxy]-6-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is SQASIGBUJSPTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3NO3/c1-5-20-7-6-19(15-25(20)34-3)11-13-36-27-17-24-21(16-26(27)35-4)10-12-33-28(24)23-9-8-22(14-18(23)2)29(30,31)32/h6-9,14-17,28,33H,5,10-13H2,1-4H3.
What are the key properties of 7-[2-(4-ethyl-3-methoxyphenyl)ethoxy]-6-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline?
7-[2-(4-ethyl-3-methoxyphenyl)ethoxy]-6-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 499.57 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-ethyl-3-methoxyphenyl)ethoxy]-6-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 155573464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).