8-[[4-(4-fluoro-3-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentylidene]amino]quinoline-2-carboxylic acid

C24H22F4N2O4 — CID 174479802

IUPAC8-[[4-(4-fluoro-3-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentylidene]amino]quinoline-2-carboxylic acid
SMILESCOc1cc(C(C)(C)CC(O)(/C=N/c2cccc3ccc(C(=O)O)nc23)C(F)(F)F)ccc1F
InChIInChI=1S/C24H22F4N2O4/c1-22(2,15-8-9-16(25)19(11-15)34-3)12-23(33,24(26,27)28)13-29-17-6-4-5-14-7-10-18(21(31)32)30-20(14)17/h4-11,13,33H,12H2,1-3H3,(H,31,32)/b29-13+
InChIKeyNIPCWFNXPGCUTI-VFLNYLIXSA-N
MW478.44 g/mol
LogP5.44
Rot. Bonds7

About 8-[[4-(4-fluoro-3-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentylidene]amino]quinoline-2-carboxylic acid

8-[[4-(4-fluoro-3-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentylidene]amino]quinoline-2-carboxylic acid (PubChem CID 174479802) has the molecular formula C24H22F4N2O4 and a molecular weight of 478.44 g/mol. Its IUPAC name is 8-[[4-(4-fluoro-3-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentylidene]amino]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name8-[[4-(4-fluoro-3-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentylidene]amino]quinoline-2-carboxylic acid
PubChem CID174479802
Molecular FormulaC24H22F4N2O4
Molecular Weight478.44 g/mol
Exact Mass478.15
IUPAC Name8-[[4-(4-fluoro-3-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentylidene]amino]quinoline-2-carboxylic acid
SMILESCOc1cc(C(C)(C)CC(O)(/C=N/c2cccc3ccc(C(=O)O)nc23)C(F)(F)F)ccc1F
InChIInChI=1S/C24H22F4N2O4/c1-22(2,15-8-9-16(25)19(11-15)34-3)12-23(33,24(26,27)28)13-29-17-6-4-5-14-7-10-18(21(31)32)30-20(14)17/h4-11,13,33H,12H2,1-3H3,(H,31,32)/b29-13+
InChIKeyNIPCWFNXPGCUTI-VFLNYLIXSA-N
XLogP5.44
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.44
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-(4-fluoro-3-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentylidene]amino]quinoline-2-carboxylic acid?
The IUPAC name of 8-[[4-(4-fluoro-3-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentylidene]amino]quinoline-2-carboxylic acid (CID 174479802) is 8-[[4-(4-fluoro-3-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentylidene]amino]quinoline-2-carboxylic acid.
What is the SMILES notation for 8-[[4-(4-fluoro-3-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentylidene]amino]quinoline-2-carboxylic acid?
The canonical SMILES for 8-[[4-(4-fluoro-3-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentylidene]amino]quinoline-2-carboxylic acid is COc1cc(C(C)(C)CC(O)(/C=N/c2cccc3ccc(C(=O)O)nc23)C(F)(F)F)ccc1F.
What is the InChIKey of 8-[[4-(4-fluoro-3-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentylidene]amino]quinoline-2-carboxylic acid?
The InChIKey is NIPCWFNXPGCUTI-VFLNYLIXSA-N. The full InChI is InChI=1S/C24H22F4N2O4/c1-22(2,15-8-9-16(25)19(11-15)34-3)12-23(33,24(26,27)28)13-29-17-6-4-5-14-7-10-18(21(31)32)30-20(14)17/h4-11,13,33H,12H2,1-3H3,(H,31,32)/b29-13+.
What are the key properties of 8-[[4-(4-fluoro-3-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentylidene]amino]quinoline-2-carboxylic acid?
8-[[4-(4-fluoro-3-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentylidene]amino]quinoline-2-carboxylic acid has a molecular weight of 478.44 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(4-fluoro-3-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentylidene]amino]quinoline-2-carboxylic acid is sourced from PubChem (CID 174479802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).