1-[(E)-2-(2-fluoro-4,5-dimethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline

C27H28FNO4 — CID 121395748

IUPAC1-[(E)-2-(2-fluoro-4,5-dimethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc(F)c(/C=C/C2NCCc3cc(OCc4ccccc4)c(OC)cc32)cc1OC
InChIInChI=1S/C27H28FNO4/c1-30-24-14-20(22(28)16-26(24)32-3)9-10-23-21-15-25(31-2)27(13-19(21)11-12-29-23)33-17-18-7-5-4-6-8-18/h4-10,13-16,23,29H,11-12,17H2,1-3H3/b10-9+
InChIKeyJPSOLTUOAMCTAX-MDZDMXLPSA-N
MW449.52 g/mol
LogP5.33
Rot. Bonds8

About 1-[(E)-2-(2-fluoro-4,5-dimethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline

1-[(E)-2-(2-fluoro-4,5-dimethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 121395748) has the molecular formula C27H28FNO4 and a molecular weight of 449.52 g/mol. Its IUPAC name is 1-[(E)-2-(2-fluoro-4,5-dimethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-[(E)-2-(2-fluoro-4,5-dimethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID121395748
Molecular FormulaC27H28FNO4
Molecular Weight449.52 g/mol
Exact Mass449.20
IUPAC Name1-[(E)-2-(2-fluoro-4,5-dimethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc(F)c(/C=C/C2NCCc3cc(OCc4ccccc4)c(OC)cc32)cc1OC
InChIInChI=1S/C27H28FNO4/c1-30-24-14-20(22(28)16-26(24)32-3)9-10-23-21-15-25(31-2)27(13-19(21)11-12-29-23)33-17-18-7-5-4-6-8-18/h4-10,13-16,23,29H,11-12,17H2,1-3H3/b10-9+
InChIKeyJPSOLTUOAMCTAX-MDZDMXLPSA-N
XLogP5.33
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.52
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(E)-2-(2-fluoro-4,5-dimethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline with MolForge

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Related Compounds

ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 145107004
7-methoxy-1-[(E)-2-(2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 121395745
1-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 121395825
7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 121395916
ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline;2-methylprop-2-enoic acid
CID 145106950
1-[(E)-2-(1-benzothiophen-4-yl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 162430770
ethane;7-methoxy-6-phenylmethoxy-1-[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline
CID 145106983
1-[(E)-2-(2-tert-butyl-4-methoxy-5-phenylmethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline;1-[(E)-2-(2-tert-butyl-4-methoxy-5-phenylmethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 160879068
1-[(E)-2-(2,3-difluorophenyl)ethenyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 22643378
1-[(E)-2-imidazo[1,2-a]pyrimidin-3-ylethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 167346053
7-methoxy-6-phenylmethoxy-1-[(E)-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]ethenyl]-1,2,3,4-tetrahydroisoquinoline
CID 167345998
7-methoxy-1-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-2-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline;7-methoxy-1-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 158490257

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(2-fluoro-4,5-dimethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-[(E)-2-(2-fluoro-4,5-dimethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline (CID 121395748) is 1-[(E)-2-(2-fluoro-4,5-dimethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-[(E)-2-(2-fluoro-4,5-dimethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-[(E)-2-(2-fluoro-4,5-dimethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline is COc1cc(F)c(/C=C/C2NCCc3cc(OCc4ccccc4)c(OC)cc32)cc1OC.
What is the InChIKey of 1-[(E)-2-(2-fluoro-4,5-dimethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is JPSOLTUOAMCTAX-MDZDMXLPSA-N. The full InChI is InChI=1S/C27H28FNO4/c1-30-24-14-20(22(28)16-26(24)32-3)9-10-23-21-15-25(31-2)27(13-19(21)11-12-29-23)33-17-18-7-5-4-6-8-18/h4-10,13-16,23,29H,11-12,17H2,1-3H3/b10-9+.
What are the key properties of 1-[(E)-2-(2-fluoro-4,5-dimethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?
1-[(E)-2-(2-fluoro-4,5-dimethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 449.52 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(2-fluoro-4,5-dimethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 121395748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).