7-[3-(trifluoromethoxy)phenoxy]isoquinoline-3-carboxylic acid

C17H10F3NO4 — CID 142757334

IUPAC7-[3-(trifluoromethoxy)phenoxy]isoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2ccc(Oc3cccc(OC(F)(F)F)c3)cc2cn1
InChIInChI=1S/C17H10F3NO4/c18-17(19,20)25-14-3-1-2-12(8-14)24-13-5-4-10-7-15(16(22)23)21-9-11(10)6-13/h1-9H,(H,22,23)
InChIKeyNZPCNUSFCIFCNI-UHFFFAOYSA-N
MW349.26 g/mol
LogP4.62
Rot. Bonds4

About 7-[3-(trifluoromethoxy)phenoxy]isoquinoline-3-carboxylic acid

7-[3-(trifluoromethoxy)phenoxy]isoquinoline-3-carboxylic acid (PubChem CID 142757334) has the molecular formula C17H10F3NO4 and a molecular weight of 349.26 g/mol. Its IUPAC name is 7-[3-(trifluoromethoxy)phenoxy]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[3-(trifluoromethoxy)phenoxy]isoquinoline-3-carboxylic acid
PubChem CID142757334
Molecular FormulaC17H10F3NO4
Molecular Weight349.26 g/mol
Exact Mass349.06
IUPAC Name7-[3-(trifluoromethoxy)phenoxy]isoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2ccc(Oc3cccc(OC(F)(F)F)c3)cc2cn1
InChIInChI=1S/C17H10F3NO4/c18-17(19,20)25-14-3-1-2-12(8-14)24-13-5-4-10-7-15(16(22)23)21-9-11(10)6-13/h1-9H,(H,22,23)
InChIKeyNZPCNUSFCIFCNI-UHFFFAOYSA-N
XLogP4.62
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(4-tert-butylphenoxy)isoquinoline-3-carboxylic acid
CID 18457666
1,3-bis[3-(trifluoromethoxy)phenoxy]benzene
CID 154161092
3-(4-phenylphenyl)-3-[[6-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]propanoic acid
CID 68868530
7-prop-2-ynoxyisoquinoline-3-carboxylic acid
CID 91044374
isoquinoline-3-carboxylic acid;rhenium
CID 59015469
5-(4-phenoxyphenyl)isoquinoline-3-carboxylic acid
CID 167987957
4-[3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid
CID 146742138
6-methyl-4-[3-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid
CID 69182893
3-[3-[4-(trifluoromethoxy)phenoxy]phenoxy]phenol
CID 54570273
3-naphthalen-2-yloxybenzoic acid
CID 10587676
1-phenylmethoxy-3-[3-(trifluoromethoxy)phenoxy]benzene
CID 20738781
6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxylic acid
CID 148732120

Frequently Asked Questions

What is the IUPAC name of 7-[3-(trifluoromethoxy)phenoxy]isoquinoline-3-carboxylic acid?
The IUPAC name of 7-[3-(trifluoromethoxy)phenoxy]isoquinoline-3-carboxylic acid (CID 142757334) is 7-[3-(trifluoromethoxy)phenoxy]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[3-(trifluoromethoxy)phenoxy]isoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[3-(trifluoromethoxy)phenoxy]isoquinoline-3-carboxylic acid is O=C(O)c1cc2ccc(Oc3cccc(OC(F)(F)F)c3)cc2cn1.
What is the InChIKey of 7-[3-(trifluoromethoxy)phenoxy]isoquinoline-3-carboxylic acid?
The InChIKey is NZPCNUSFCIFCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3NO4/c18-17(19,20)25-14-3-1-2-12(8-14)24-13-5-4-10-7-15(16(22)23)21-9-11(10)6-13/h1-9H,(H,22,23).
What are the key properties of 7-[3-(trifluoromethoxy)phenoxy]isoquinoline-3-carboxylic acid?
7-[3-(trifluoromethoxy)phenoxy]isoquinoline-3-carboxylic acid has a molecular weight of 349.26 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(trifluoromethoxy)phenoxy]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 142757334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).