7-iodo-5-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol

C17H13F3INO3 — CID 90986377

IUPAC7-iodo-5-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCOc1cc(I)c2c(O)n(Cc3ccc(OC(F)(F)F)cc3)cc2c1
InChIInChI=1S/C17H13F3INO3/c1-24-13-6-11-9-22(16(23)15(11)14(21)7-13)8-10-2-4-12(5-3-10)25-17(18,19)20/h2-7,9,23H,8H2,1H3
InChIKeyYDHHGLMEKJFILW-UHFFFAOYSA-N
MW463.19 g/mol
LogP4.91
Rot. Bonds4

About 7-iodo-5-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol

7-iodo-5-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (PubChem CID 90986377) has the molecular formula C17H13F3INO3 and a molecular weight of 463.19 g/mol. Its IUPAC name is 7-iodo-5-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.

Molecular Properties

Compound Name7-iodo-5-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
PubChem CID90986377
Molecular FormulaC17H13F3INO3
Molecular Weight463.19 g/mol
Exact Mass462.99
IUPAC Name7-iodo-5-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCOc1cc(I)c2c(O)n(Cc3ccc(OC(F)(F)F)cc3)cc2c1
InChIInChI=1S/C17H13F3INO3/c1-24-13-6-11-9-22(16(23)15(11)14(21)7-13)8-10-2-4-12(5-3-10)25-17(18,19)20/h2-7,9,23H,8H2,1H3
InChIKeyYDHHGLMEKJFILW-UHFFFAOYSA-N
XLogP4.91
TPSA43.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.19
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[3,4-Bis(4-methoxyphenyl)pyrrol-1-yl]methyl]phenol
CID 137653346
4-[4-(4-Hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrol-3-yl]phenol
CID 137655011
4-[4-(4-Hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrol-3-yl]phenol
CID 137656591
5-Methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]indole
CID 86094768
2-[[3-(Trifluoromethoxy)phenyl]methyl]isoquinolin-2-ium-7-ol
CID 23806736
6-methoxy-4-[4-(trifluoromethoxy)phenyl]-2H-benzo[f]isoindol-1-ol
CID 54194048
6-methoxy-4-[4-(trifluoromethyl)phenyl]-2H-benzo[f]isoindol-1-ol
CID 54479502
1,6-Dimethoxy-4-(trifluoromethyl)isoquinoline
CID 71005265
3-(2-(Difluoromethoxy)-5-methylpyridin-3-yl)phenol
CID 90415202
5-[(1-Ethylpiperidin-4-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90686906
7-Methyl-5-(pyridin-4-ylmethoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90690987
Tert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]oxymethyl]piperidine-1-carboxylate
CID 90698565

Frequently Asked Questions

What is the IUPAC name of 7-iodo-5-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The IUPAC name of 7-iodo-5-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (CID 90986377) is 7-iodo-5-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.
What is the SMILES notation for 7-iodo-5-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The canonical SMILES for 7-iodo-5-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is COc1cc(I)c2c(O)n(Cc3ccc(OC(F)(F)F)cc3)cc2c1.
What is the InChIKey of 7-iodo-5-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The InChIKey is YDHHGLMEKJFILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3INO3/c1-24-13-6-11-9-22(16(23)15(11)14(21)7-13)8-10-2-4-12(5-3-10)25-17(18,19)20/h2-7,9,23H,8H2,1H3.
What are the key properties of 7-iodo-5-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
7-iodo-5-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol has a molecular weight of 463.19 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-5-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is sourced from PubChem (CID 90986377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).