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

C30H32O4 — CID 174486657

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene
SMILESCOc1ccc(CCC2CCCc3c2ccc2c3cc(OC)c3c(OC)cccc32)cc1OC
InChIInChI=1S/C30H32O4/c1-31-26-16-12-19(17-28(26)33-3)11-13-20-7-5-8-22-21(20)14-15-23-24-9-6-10-27(32-2)30(24)29(34-4)18-25(22)23/h6,9-10,12,14-18,20H,5,7-8,11,13H2,1-4H3
InChIKeyAWKSCJYEKNURQX-UHFFFAOYSA-N
MW456.58 g/mol
LogP7.08
Rot. Bonds7

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene (PubChem CID 174486657) has the molecular formula C30H32O4 and a molecular weight of 456.58 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene
PubChem CID174486657
Molecular FormulaC30H32O4
Molecular Weight456.58 g/mol
Exact Mass456.23
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene
SMILESCOc1ccc(CCC2CCCc3c2ccc2c3cc(OC)c3c(OC)cccc32)cc1OC
InChIInChI=1S/C30H32O4/c1-31-26-16-12-19(17-28(26)33-3)11-13-20-7-5-8-22-21(20)14-15-23-24-9-6-10-27(32-2)30(24)29(34-4)18-25(22)23/h6,9-10,12,14-18,20H,5,7-8,11,13H2,1-4H3
InChIKeyAWKSCJYEKNURQX-UHFFFAOYSA-N
XLogP7.08
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-chloro-4-methylphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene
CID 174486734
(1S)-1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene
CID 174500610
(1S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene
CID 175244568
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
[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methanol
CID 10535755
1-benzyl-5-methoxy-1,2,3,4-tetrahydronaphthalene
CID 72942489
1-[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylmethanamine
CID 10774628
7-[2-[2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethylamino]ethyl]-2,3-benzoxazin-1-one
CID 67826462
3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86902013
2-(3,4-dihydro-1H-isochromen-6-yl)-N-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine
CID 19098393

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene (CID 174486657) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene is COc1ccc(CCC2CCCc3c2ccc2c3cc(OC)c3c(OC)cccc32)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene?
The InChIKey is AWKSCJYEKNURQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O4/c1-31-26-16-12-19(17-28(26)33-3)11-13-20-7-5-8-22-21(20)14-15-23-24-9-6-10-27(32-2)30(24)29(34-4)18-25(22)23/h6,9-10,12,14-18,20H,5,7-8,11,13H2,1-4H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene?
1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene has a molecular weight of 456.58 g/mol, XLogP of 7.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174486657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).