7-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]heptanoic acid

C28H32F3NO4 — CID 139921770

IUPAC7-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]heptanoic acid
SMILESCCCCOc1cc(C(F)(F)F)nc2ccc(COc3ccccc3CCCCCCC(=O)O)cc12
InChIInChI=1S/C28H32F3NO4/c1-2-3-16-35-25-18-26(28(29,30)31)32-23-15-14-20(17-22(23)25)19-36-24-12-9-8-11-21(24)10-6-4-5-7-13-27(33)34/h8-9,11-12,14-15,17-18H,2-7,10,13,16,19H2,1H3,(H,33,34)
InChIKeyYWYCEVDQIJETDE-UHFFFAOYSA-N
MW503.56 g/mol
LogP7.59
Rot. Bonds14

About 7-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]heptanoic acid

7-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]heptanoic acid (PubChem CID 139921770) has the molecular formula C28H32F3NO4 and a molecular weight of 503.56 g/mol. Its IUPAC name is 7-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]heptanoic acid.

Molecular Properties

Compound Name7-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]heptanoic acid
PubChem CID139921770
Molecular FormulaC28H32F3NO4
Molecular Weight503.56 g/mol
Exact Mass503.23
IUPAC Name7-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]heptanoic acid
SMILESCCCCOc1cc(C(F)(F)F)nc2ccc(COc3ccccc3CCCCCCC(=O)O)cc12
InChIInChI=1S/C28H32F3NO4/c1-2-3-16-35-25-18-26(28(29,30)31)32-23-15-14-20(17-22(23)25)19-36-24-12-9-8-11-21(24)10-6-4-5-7-13-27(33)34/h8-9,11-12,14-15,17-18H,2-7,10,13,16,19H2,1H3,(H,33,34)
InChIKeyYWYCEVDQIJETDE-UHFFFAOYSA-N
XLogP7.59
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.56
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]heptanoic acid with MolForge

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Related Compounds

(inverted exclamation markA)-BI-D
CID 71592850
(2s)-Tert-Butoxy[4-(3,4-Dihydro-2h-Chromen-6-Yl)-2-Methylquinolin-3-Yl]ethanoic Acid
CID 44199168
2-(4-((8-(3-(Difluoromethoxy)phenyl)quinolin-6-yl)methoxy)phenyl)acetic acid
CID 46933993
2-(4-Propoxyphenyl)quinoline-4-carboxylic acid
CID 1913233
2-(2,4-Diethoxyphenyl)quinoline-4-carboxylic acid
CID 753136
6-[4-(4-Amino-phenyl)-quinolin-2-yloxy]-2,2-dimethyl-hexanoic acid
CID 9999718
6-[(4-Phenyl-2-quinolyl)oxy]hexanoic acid
CID 10019853
2-Methyl-6-(4-phenyl-quinolin-2-yloxy)-hexanoic acid
CID 10247237
2,2-Dimethyl-6-(4-phenyl-quinolin-2-yloxy)-hexanoic acid
CID 10248148
6-[4-(4-Methoxy-phenyl)-quinolin-2-yloxy]-2,2-dimethyl-hexanoic acid
CID 10385899
2,2-Dimethyl-6-(4-p-tolyl-quinolin-2-yloxy)-hexanoic acid
CID 10407251
6-[4-(3-Methoxy-phenyl)-quinolin-2-yloxy]-2,2-dimethyl-hexanoic acid
CID 10430678

Frequently Asked Questions

What is the IUPAC name of 7-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]heptanoic acid?
The IUPAC name of 7-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]heptanoic acid (CID 139921770) is 7-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]heptanoic acid.
What is the SMILES notation for 7-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]heptanoic acid?
The canonical SMILES for 7-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]heptanoic acid is CCCCOc1cc(C(F)(F)F)nc2ccc(COc3ccccc3CCCCCCC(=O)O)cc12.
What is the InChIKey of 7-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]heptanoic acid?
The InChIKey is YWYCEVDQIJETDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3NO4/c1-2-3-16-35-25-18-26(28(29,30)31)32-23-15-14-20(17-22(23)25)19-36-24-12-9-8-11-21(24)10-6-4-5-7-13-27(33)34/h8-9,11-12,14-15,17-18H,2-7,10,13,16,19H2,1H3,(H,33,34).
What are the key properties of 7-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]heptanoic acid?
7-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]heptanoic acid has a molecular weight of 503.56 g/mol, XLogP of 7.59, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]heptanoic acid is sourced from PubChem (CID 139921770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).