(1S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene

C29H26ClF3O2 — CID 175244568

IUPAC(1S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene
SMILESCOc1cccc2c1c(OC)cc1c3c(ccc12)[C@H](CCc1ccc(Cl)c(C(F)(F)F)c1)CCC3
InChIInChI=1S/C29H26ClF3O2/c1-34-26-8-4-7-22-21-13-12-19-18(5-3-6-20(19)23(21)16-27(35-2)28(22)26)11-9-17-10-14-25(30)24(15-17)29(31,32)33/h4,7-8,10,12-16,18H,3,5-6,9,11H2,1-2H3/t18-/m0/s1
InChIKeyYEMURQYUZIAXKH-SFHVURJKSA-N
MW498.97 g/mol
LogP8.74
Rot. Bonds5

About (1S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene

(1S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene (PubChem CID 175244568) has the molecular formula C29H26ClF3O2 and a molecular weight of 498.97 g/mol. Its IUPAC name is (1S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name(1S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene
PubChem CID175244568
Molecular FormulaC29H26ClF3O2
Molecular Weight498.97 g/mol
Exact Mass498.16
IUPAC Name(1S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene
SMILESCOc1cccc2c1c(OC)cc1c3c(ccc12)[C@H](CCc1ccc(Cl)c(C(F)(F)F)c1)CCC3
InChIInChI=1S/C29H26ClF3O2/c1-34-26-8-4-7-22-21-13-12-19-18(5-3-6-20(19)23(21)16-27(35-2)28(22)26)11-9-17-10-14-25(30)24(15-17)29(31,32)33/h4,7-8,10,12-16,18H,3,5-6,9,11H2,1-2H3/t18-/m0/s1
InChIKeyYEMURQYUZIAXKH-SFHVURJKSA-N
XLogP8.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.97
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene
CID 174500610
1-[2-(3-chloro-4-methylphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene
CID 174486734
1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene
CID 174486657
1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene;isoquinoline
CID 174500611
1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene
CID 174864726
1-[2-(3-bromophenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene;isoquinoline
CID 174486654
7-[2-(4-chloro-3-methoxyphenyl)ethyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione
CID 123982137
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine
CID 69345184
3-[4-chloro-3-(trifluoromethyl)phenyl]-N,N-dimethylpropan-1-amine
CID 170865230
[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methanol
CID 10535755
1-benzyl-5-methoxy-1,2,3,4-tetrahydronaphthalene
CID 72942489
7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-1,3-benzothiazin-4-one
CID 19098525

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene?
The IUPAC name of (1S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene (CID 175244568) is (1S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for (1S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene?
The canonical SMILES for (1S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene is COc1cccc2c1c(OC)cc1c3c(ccc12)[C@H](CCc1ccc(Cl)c(C(F)(F)F)c1)CCC3.
What is the InChIKey of (1S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene?
The InChIKey is YEMURQYUZIAXKH-SFHVURJKSA-N. The full InChI is InChI=1S/C29H26ClF3O2/c1-34-26-8-4-7-22-21-13-12-19-18(5-3-6-20(19)23(21)16-27(35-2)28(22)26)11-9-17-10-14-25(30)24(15-17)29(31,32)33/h4,7-8,10,12-16,18H,3,5-6,9,11H2,1-2H3/t18-/m0/s1.
What are the key properties of (1S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene?
(1S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene has a molecular weight of 498.97 g/mol, XLogP of 8.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 175244568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).