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

C29H29ClO2 — CID 174486734

IUPAC1-[2-(3-chloro-4-methylphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene
SMILESCOc1cccc2c1c(OC)cc1c3c(ccc12)C(CCc1ccc(C)c(Cl)c1)CCC3
InChIInChI=1S/C29H29ClO2/c1-18-10-11-19(16-26(18)30)12-13-20-6-4-7-22-21(20)14-15-23-24-8-5-9-27(31-2)29(24)28(32-3)17-25(22)23/h5,8-11,14-17,20H,4,6-7,12-13H2,1-3H3
InChIKeyCTRNWDUUBLCXBR-UHFFFAOYSA-N
MW445.00 g/mol
LogP8.02
Rot. Bonds5

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

1-[2-(3-chloro-4-methylphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene (PubChem CID 174486734) has the molecular formula C29H29ClO2 and a molecular weight of 445.00 g/mol. Its IUPAC name is 1-[2-(3-chloro-4-methylphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name1-[2-(3-chloro-4-methylphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene
PubChem CID174486734
Molecular FormulaC29H29ClO2
Molecular Weight445.00 g/mol
Exact Mass444.19
IUPAC Name1-[2-(3-chloro-4-methylphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene
SMILESCOc1cccc2c1c(OC)cc1c3c(ccc12)C(CCc1ccc(C)c(Cl)c1)CCC3
InChIInChI=1S/C29H29ClO2/c1-18-10-11-19(16-26(18)30)12-13-20-6-4-7-22-21(20)14-15-23-24-8-5-9-27(31-2)29(24)28(32-3)17-25(22)23/h5,8-11,14-17,20H,4,6-7,12-13H2,1-3H3
InChIKeyCTRNWDUUBLCXBR-UHFFFAOYSA-N
XLogP8.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.00
LogP ≤ 58.02
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

1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene
CID 174486657
(1S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene
CID 175244568
(1S)-1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene
CID 174500610
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
1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene;isoquinoline
CID 174500611
7-[2-[2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethylamino]ethyl]-2,3-benzoxazin-1-one
CID 67826462
[(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-[2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethylamino]ethyl]-1H-isoquinolin-4-one
CID 67826017
7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-1,3-benzothiazin-4-one
CID 19098525
1-[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylmethanamine
CID 10774628

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-4-methylphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene?
The IUPAC name of 1-[2-(3-chloro-4-methylphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene (CID 174486734) is 1-[2-(3-chloro-4-methylphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 1-[2-(3-chloro-4-methylphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 1-[2-(3-chloro-4-methylphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene is COc1cccc2c1c(OC)cc1c3c(ccc12)C(CCc1ccc(C)c(Cl)c1)CCC3.
What is the InChIKey of 1-[2-(3-chloro-4-methylphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene?
The InChIKey is CTRNWDUUBLCXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClO2/c1-18-10-11-19(16-26(18)30)12-13-20-6-4-7-22-21(20)14-15-23-24-8-5-9-27(31-2)29(24)28(32-3)17-25(22)23/h5,8-11,14-17,20H,4,6-7,12-13H2,1-3H3.
What are the key properties of 1-[2-(3-chloro-4-methylphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene?
1-[2-(3-chloro-4-methylphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene has a molecular weight of 445.00 g/mol, XLogP of 8.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-4-methylphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174486734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).