7-(4-ethylphenyl)-5-fluoro-3-(3,4,5-trifluorophenyl)-1,4-dihydroisochromen-3-ol

C23H18F4O2 — CID 58660730

IUPAC7-(4-ethylphenyl)-5-fluoro-3-(3,4,5-trifluorophenyl)-1,4-dihydroisochromen-3-ol
SMILESCCc1ccc(-c2cc(F)c3c(c2)COC(O)(c2cc(F)c(F)c(F)c2)C3)cc1
InChIInChI=1S/C23H18F4O2/c1-2-13-3-5-14(6-4-13)15-7-16-12-29-23(28,11-18(16)19(24)8-15)17-9-20(25)22(27)21(26)10-17/h3-10,28H,2,11-12H2,1H3
InChIKeyJPQROKZYKNBHKS-UHFFFAOYSA-N
MW402.39 g/mol
LogP5.39
Rot. Bonds3

About 7-(4-ethylphenyl)-5-fluoro-3-(3,4,5-trifluorophenyl)-1,4-dihydroisochromen-3-ol

7-(4-ethylphenyl)-5-fluoro-3-(3,4,5-trifluorophenyl)-1,4-dihydroisochromen-3-ol (PubChem CID 58660730) has the molecular formula C23H18F4O2 and a molecular weight of 402.39 g/mol. Its IUPAC name is 7-(4-ethylphenyl)-5-fluoro-3-(3,4,5-trifluorophenyl)-1,4-dihydroisochromen-3-ol.

Molecular Properties

Compound Name7-(4-ethylphenyl)-5-fluoro-3-(3,4,5-trifluorophenyl)-1,4-dihydroisochromen-3-ol
PubChem CID58660730
Molecular FormulaC23H18F4O2
Molecular Weight402.39 g/mol
Exact Mass402.12
IUPAC Name7-(4-ethylphenyl)-5-fluoro-3-(3,4,5-trifluorophenyl)-1,4-dihydroisochromen-3-ol
SMILESCCc1ccc(-c2cc(F)c3c(c2)COC(O)(c2cc(F)c(F)c(F)c2)C3)cc1
InChIInChI=1S/C23H18F4O2/c1-2-13-3-5-14(6-4-13)15-7-16-12-29-23(28,11-18(16)19(24)8-15)17-9-20(25)22(27)21(26)10-17/h3-10,28H,2,11-12H2,1H3
InChIKeyJPQROKZYKNBHKS-UHFFFAOYSA-N
XLogP5.39
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.39
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-ethylphenyl)-5-fluoro-3-(3,4,5-trifluorophenyl)-1,4-dihydroisochromen-3-ol?
The IUPAC name of 7-(4-ethylphenyl)-5-fluoro-3-(3,4,5-trifluorophenyl)-1,4-dihydroisochromen-3-ol (CID 58660730) is 7-(4-ethylphenyl)-5-fluoro-3-(3,4,5-trifluorophenyl)-1,4-dihydroisochromen-3-ol.
What is the SMILES notation for 7-(4-ethylphenyl)-5-fluoro-3-(3,4,5-trifluorophenyl)-1,4-dihydroisochromen-3-ol?
The canonical SMILES for 7-(4-ethylphenyl)-5-fluoro-3-(3,4,5-trifluorophenyl)-1,4-dihydroisochromen-3-ol is CCc1ccc(-c2cc(F)c3c(c2)COC(O)(c2cc(F)c(F)c(F)c2)C3)cc1.
What is the InChIKey of 7-(4-ethylphenyl)-5-fluoro-3-(3,4,5-trifluorophenyl)-1,4-dihydroisochromen-3-ol?
The InChIKey is JPQROKZYKNBHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4O2/c1-2-13-3-5-14(6-4-13)15-7-16-12-29-23(28,11-18(16)19(24)8-15)17-9-20(25)22(27)21(26)10-17/h3-10,28H,2,11-12H2,1H3.
What are the key properties of 7-(4-ethylphenyl)-5-fluoro-3-(3,4,5-trifluorophenyl)-1,4-dihydroisochromen-3-ol?
7-(4-ethylphenyl)-5-fluoro-3-(3,4,5-trifluorophenyl)-1,4-dihydroisochromen-3-ol has a molecular weight of 402.39 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-ethylphenyl)-5-fluoro-3-(3,4,5-trifluorophenyl)-1,4-dihydroisochromen-3-ol is sourced from PubChem (CID 58660730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).