3-[3-[4-isoquinolin-5-yloxy-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyphenyl]propanoic acid

C25H20F3NO4 — CID 167037968

IUPAC3-[3-[4-isoquinolin-5-yloxy-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyphenyl]propanoic acid
SMILESO=C(O)CCc1cccc(OC2=CCC(Oc3cccc4cnccc34)C=C2C(F)(F)F)c1
InChIInChI=1S/C25H20F3NO4/c26-25(27,28)21-14-19(32-22-6-2-4-17-15-29-12-11-20(17)22)8-9-23(21)33-18-5-1-3-16(13-18)7-10-24(30)31/h1-6,9,11-15,19H,7-8,10H2,(H,30,31)
InChIKeyYHSUSJQQHGMNNB-UHFFFAOYSA-N
MW455.43 g/mol
LogP5.85
Rot. Bonds7

About 3-[3-[4-isoquinolin-5-yloxy-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyphenyl]propanoic acid

3-[3-[4-isoquinolin-5-yloxy-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyphenyl]propanoic acid (PubChem CID 167037968) has the molecular formula C25H20F3NO4 and a molecular weight of 455.43 g/mol. Its IUPAC name is 3-[3-[4-isoquinolin-5-yloxy-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[4-isoquinolin-5-yloxy-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyphenyl]propanoic acid
PubChem CID167037968
Molecular FormulaC25H20F3NO4
Molecular Weight455.43 g/mol
Exact Mass455.13
IUPAC Name3-[3-[4-isoquinolin-5-yloxy-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyphenyl]propanoic acid
SMILESO=C(O)CCc1cccc(OC2=CCC(Oc3cccc4cnccc34)C=C2C(F)(F)F)c1
InChIInChI=1S/C25H20F3NO4/c26-25(27,28)21-14-19(32-22-6-2-4-17-15-29-12-11-20(17)22)8-9-23(21)33-18-5-1-3-16(13-18)7-10-24(30)31/h1-6,9,11-15,19H,7-8,10H2,(H,30,31)
InChIKeyYHSUSJQQHGMNNB-UHFFFAOYSA-N
XLogP5.85
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.43
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-isoquinolin-5-yloxy-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyphenyl]propanoic acid?
The IUPAC name of 3-[3-[4-isoquinolin-5-yloxy-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyphenyl]propanoic acid (CID 167037968) is 3-[3-[4-isoquinolin-5-yloxy-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[4-isoquinolin-5-yloxy-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyphenyl]propanoic acid?
The canonical SMILES for 3-[3-[4-isoquinolin-5-yloxy-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyphenyl]propanoic acid is O=C(O)CCc1cccc(OC2=CCC(Oc3cccc4cnccc34)C=C2C(F)(F)F)c1.
What is the InChIKey of 3-[3-[4-isoquinolin-5-yloxy-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyphenyl]propanoic acid?
The InChIKey is YHSUSJQQHGMNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO4/c26-25(27,28)21-14-19(32-22-6-2-4-17-15-29-12-11-20(17)22)8-9-23(21)33-18-5-1-3-16(13-18)7-10-24(30)31/h1-6,9,11-15,19H,7-8,10H2,(H,30,31).
What are the key properties of 3-[3-[4-isoquinolin-5-yloxy-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyphenyl]propanoic acid?
3-[3-[4-isoquinolin-5-yloxy-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyphenyl]propanoic acid has a molecular weight of 455.43 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-isoquinolin-5-yloxy-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyphenyl]propanoic acid is sourced from PubChem (CID 167037968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).