2-[8-fluoro-4-(4-fluorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid

C28H25F2NO4 — CID 156880407

IUPAC2-[8-fluoro-4-(4-fluorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid
SMILESCC(Oc1nc(C(C)C)c(-c2ccc(F)cc2)c2ccc(OCc3ccccc3)c(F)c12)C(=O)O
InChIInChI=1S/C28H25F2NO4/c1-16(2)26-23(19-9-11-20(29)12-10-19)21-13-14-22(34-15-18-7-5-4-6-8-18)25(30)24(21)27(31-26)35-17(3)28(32)33/h4-14,16-17H,15H2,1-3H3,(H,32,33)
InChIKeyRROWZWMNANVGAR-UHFFFAOYSA-N
MW477.51 g/mol
LogP6.73
Rot. Bonds8

About 2-[8-fluoro-4-(4-fluorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid

2-[8-fluoro-4-(4-fluorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid (PubChem CID 156880407) has the molecular formula C28H25F2NO4 and a molecular weight of 477.51 g/mol. Its IUPAC name is 2-[8-fluoro-4-(4-fluorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid.

Molecular Properties

Compound Name2-[8-fluoro-4-(4-fluorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid
PubChem CID156880407
Molecular FormulaC28H25F2NO4
Molecular Weight477.51 g/mol
Exact Mass477.18
IUPAC Name2-[8-fluoro-4-(4-fluorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid
SMILESCC(Oc1nc(C(C)C)c(-c2ccc(F)cc2)c2ccc(OCc3ccccc3)c(F)c12)C(=O)O
InChIInChI=1S/C28H25F2NO4/c1-16(2)26-23(19-9-11-20(29)12-10-19)21-13-14-22(34-15-18-7-5-4-6-8-18)25(30)24(21)27(31-26)35-17(3)28(32)33/h4-14,16-17H,15H2,1-3H3,(H,32,33)
InChIKeyRROWZWMNANVGAR-UHFFFAOYSA-N
XLogP6.73
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.51
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid
CID 156880161
5-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypyridine-2-carboxylic acid
CID 156880488
3-[3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutyl]propanoic acid
CID 168754350
(1S)-3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclopentane-1-carboxylic acid
CID 168754322
1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(4-fluorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinoline
CID 156880054
benzyl 2-[4-(4-fluorophenyl)-3-(1-methoxy-2-methylpropan-2-yl)-7-phenylmethoxyisoquinolin-1-yl]oxypropanoate
CID 156880021
4-(chloromethyl)-3-(4-fluorophenyl)-1,2-bis(phenylmethoxy)-5-propan-2-ylbenzene
CID 23352397
6-amino-4-(4-fluorophenyl)-5-[(E)-4-phenylmethoxybut-1-enyl]-2-propan-2-ylpyridine-3-carboxylic acid
CID 69314181
5-(4-fluorophenyl)-2-phenylmethoxybenzoic acid
CID 154202317
(2S)-2-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxy-2-methylpropan-2-yl)isoquinolin-1-yl]oxypropanoic acid
CID 156880464
1-(2-fluoro-6-methoxy-3-phenylmethoxyphenyl)propan-2-ol
CID 117469072
[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]-(2-phenylmethoxyphenyl)methanone
CID 26985531

Frequently Asked Questions

What is the IUPAC name of 2-[8-fluoro-4-(4-fluorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid?
The IUPAC name of 2-[8-fluoro-4-(4-fluorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid (CID 156880407) is 2-[8-fluoro-4-(4-fluorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid.
What is the SMILES notation for 2-[8-fluoro-4-(4-fluorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid?
The canonical SMILES for 2-[8-fluoro-4-(4-fluorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid is CC(Oc1nc(C(C)C)c(-c2ccc(F)cc2)c2ccc(OCc3ccccc3)c(F)c12)C(=O)O.
What is the InChIKey of 2-[8-fluoro-4-(4-fluorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid?
The InChIKey is RROWZWMNANVGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2NO4/c1-16(2)26-23(19-9-11-20(29)12-10-19)21-13-14-22(34-15-18-7-5-4-6-8-18)25(30)24(21)27(31-26)35-17(3)28(32)33/h4-14,16-17H,15H2,1-3H3,(H,32,33).
What are the key properties of 2-[8-fluoro-4-(4-fluorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid?
2-[8-fluoro-4-(4-fluorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid has a molecular weight of 477.51 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-fluoro-4-(4-fluorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid is sourced from PubChem (CID 156880407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).