1-chloro-3,5-dimethylbenzene;(1-ethyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethyl-3-(trifluoromethyl)phenyl]methanone

C31H35ClF3NO3 — CID 142977686

IUPAC1-chloro-3,5-dimethylbenzene;(1-ethyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethyl-3-(trifluoromethyl)phenyl]methanone
SMILESCCc1ccc(C(=O)N2CCc3cc(OC)cc(OC)c3C2CC)cc1C(F)(F)F.Cc1cc(C)cc(Cl)c1
InChIInChI=1S/C23H26F3NO3.C8H9Cl/c1-5-14-7-8-16(12-18(14)23(24,25)26)22(28)27-10-9-15-11-17(29-3)13-20(30-4)21(15)19(27)6-2;1-6-3-7(2)5-8(9)4-6/h7-8,11-13,19H,5-6,9-10H2,1-4H3;3-5H,1-2H3
InChIKeyUTYRNTAXSMZGFG-UHFFFAOYSA-N
MW562.07 g/mol
LogP8.39
Rot. Bonds5

About 1-chloro-3,5-dimethylbenzene;(1-ethyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethyl-3-(trifluoromethyl)phenyl]methanone

1-chloro-3,5-dimethylbenzene;(1-ethyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethyl-3-(trifluoromethyl)phenyl]methanone (PubChem CID 142977686) has the molecular formula C31H35ClF3NO3 and a molecular weight of 562.07 g/mol. Its IUPAC name is 1-chloro-3,5-dimethylbenzene;(1-ethyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethyl-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name1-chloro-3,5-dimethylbenzene;(1-ethyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethyl-3-(trifluoromethyl)phenyl]methanone
PubChem CID142977686
Molecular FormulaC31H35ClF3NO3
Molecular Weight562.07 g/mol
Exact Mass561.23
IUPAC Name1-chloro-3,5-dimethylbenzene;(1-ethyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethyl-3-(trifluoromethyl)phenyl]methanone
SMILESCCc1ccc(C(=O)N2CCc3cc(OC)cc(OC)c3C2CC)cc1C(F)(F)F.Cc1cc(C)cc(Cl)c1
InChIInChI=1S/C23H26F3NO3.C8H9Cl/c1-5-14-7-8-16(12-18(14)23(24,25)26)22(28)27-10-9-15-11-17(29-3)13-20(30-4)21(15)19(27)6-2;1-6-3-7(2)5-8(9)4-6/h7-8,11-13,19H,5-6,9-10H2,1-4H3;3-5H,1-2H3
InChIKeyUTYRNTAXSMZGFG-UHFFFAOYSA-N
XLogP8.39
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.07
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1-ethyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethyl-3-(trifluoromethyl)phenyl]methanone
CID 142977687
[1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 59995955
(4-chlorophenyl)-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 43948884
(3-chloro-4-methylphenyl)-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 41145102
1-(3,5-dichlorophenyl)-6,8-dimethoxy-N-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 59996001
[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-fluorophenyl)methanone
CID 3647250
[1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 59996009
methyl 3-[[1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 59995925
(3,5-dimethoxyphenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 17465789
(3,4-dimethoxyphenyl)-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110314239
[4-methoxy-3-(trifluoromethyl)phenyl]-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone
CID 97473422
[4-methoxy-3-(trifluoromethyl)phenyl]-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone
CID 97473423

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3,5-dimethylbenzene;(1-ethyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethyl-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of 1-chloro-3,5-dimethylbenzene;(1-ethyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethyl-3-(trifluoromethyl)phenyl]methanone (CID 142977686) is 1-chloro-3,5-dimethylbenzene;(1-ethyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethyl-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for 1-chloro-3,5-dimethylbenzene;(1-ethyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethyl-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for 1-chloro-3,5-dimethylbenzene;(1-ethyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethyl-3-(trifluoromethyl)phenyl]methanone is CCc1ccc(C(=O)N2CCc3cc(OC)cc(OC)c3C2CC)cc1C(F)(F)F.Cc1cc(C)cc(Cl)c1.
What is the InChIKey of 1-chloro-3,5-dimethylbenzene;(1-ethyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethyl-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is UTYRNTAXSMZGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO3.C8H9Cl/c1-5-14-7-8-16(12-18(14)23(24,25)26)22(28)27-10-9-15-11-17(29-3)13-20(30-4)21(15)19(27)6-2;1-6-3-7(2)5-8(9)4-6/h7-8,11-13,19H,5-6,9-10H2,1-4H3;3-5H,1-2H3.
What are the key properties of 1-chloro-3,5-dimethylbenzene;(1-ethyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethyl-3-(trifluoromethyl)phenyl]methanone?
1-chloro-3,5-dimethylbenzene;(1-ethyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethyl-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 562.07 g/mol, XLogP of 8.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3,5-dimethylbenzene;(1-ethyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethyl-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 142977686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).