6,7-dimethoxy-2-[[7-methoxy-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-4-yl]methyl]-3,4-dihydro-1H-isoquinoline

C28H26F3NO4 — CID 11477503

IUPAC6,7-dimethoxy-2-[[7-methoxy-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-4-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(-c4ccc(C(F)(F)F)cc4)cc13)CC2
InChIInChI=1S/C28H26F3NO4/c1-33-23-9-6-19(15-32-11-10-18-12-25(34-2)26(35-3)13-20(18)16-32)22-14-24(36-27(22)23)17-4-7-21(8-5-17)28(29,30)31/h4-9,12-14H,10-11,15-16H2,1-3H3
InChIKeyQHCWHZAVIFKCHW-UHFFFAOYSA-N
MW497.51 g/mol
LogP6.70
Rot. Bonds6

About 6,7-dimethoxy-2-[[7-methoxy-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-4-yl]methyl]-3,4-dihydro-1H-isoquinoline

6,7-dimethoxy-2-[[7-methoxy-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-4-yl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 11477503) has the molecular formula C28H26F3NO4 and a molecular weight of 497.51 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[[7-methoxy-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-4-yl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-2-[[7-methoxy-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-4-yl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID11477503
Molecular FormulaC28H26F3NO4
Molecular Weight497.51 g/mol
Exact Mass497.18
IUPAC Name6,7-dimethoxy-2-[[7-methoxy-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-4-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(-c4ccc(C(F)(F)F)cc4)cc13)CC2
InChIInChI=1S/C28H26F3NO4/c1-33-23-9-6-19(15-32-11-10-18-12-25(34-2)26(35-3)13-20(18)16-32)22-14-24(36-27(22)23)17-4-7-21(8-5-17)28(29,30)31/h4-9,12-14H,10-11,15-16H2,1-3H3
InChIKeyQHCWHZAVIFKCHW-UHFFFAOYSA-N
XLogP6.70
TPSA44.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.51
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6,7-dimethoxy-2-[(7-methoxy-2-phenyl-1-benzofuran-4-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 16725934
2-[[2-(3-fluorophenyl)-7-methoxy-1-benzofuran-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 11259407
6,7-dimethoxy-2-[(2-phenyl-7-propoxy-1-benzofuran-4-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 11396957
6,7-dimethoxy-2-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 3710877
5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 41328061
6-[(4-methoxy-2,3-dimethylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928330
6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 1377084
2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1377255
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methoxychromen-2-one
CID 8760387
6-[(2,3-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928309
7-methoxy-2-phenyl-4-(trifluoromethoxy)-1-benzofuran
CID 173189765
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[[7-methoxy-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-4-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6,7-dimethoxy-2-[[7-methoxy-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-4-yl]methyl]-3,4-dihydro-1H-isoquinoline (CID 11477503) is 6,7-dimethoxy-2-[[7-methoxy-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-4-yl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-2-[[7-methoxy-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-4-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6,7-dimethoxy-2-[[7-methoxy-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-4-yl]methyl]-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(-c4ccc(C(F)(F)F)cc4)cc13)CC2.
What is the InChIKey of 6,7-dimethoxy-2-[[7-methoxy-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-4-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is QHCWHZAVIFKCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3NO4/c1-33-23-9-6-19(15-32-11-10-18-12-25(34-2)26(35-3)13-20(18)16-32)22-14-24(36-27(22)23)17-4-7-21(8-5-17)28(29,30)31/h4-9,12-14H,10-11,15-16H2,1-3H3.
What are the key properties of 6,7-dimethoxy-2-[[7-methoxy-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-4-yl]methyl]-3,4-dihydro-1H-isoquinoline?
6,7-dimethoxy-2-[[7-methoxy-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-4-yl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 497.51 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[[7-methoxy-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-4-yl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 11477503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).