5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]furan-2-carboxylic acid

C24H21F4NO5 — CID 46879903

IUPAC5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]furan-2-carboxylic acid
SMILESCCCCOc1ccc(-c2ccc(C(=O)O)o2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C24H21F4NO5/c1-2-3-10-33-19-7-4-14(20-8-9-21(34-20)23(31)32)11-15(19)13-29-22(30)17-6-5-16(12-18(17)25)24(26,27)28/h4-9,11-12H,2-3,10,13H2,1H3,(H,29,30)(H,31,32)
InChIKeyBHQYVWUDUZACCC-UHFFFAOYSA-N
MW479.43 g/mol
LogP5.91
Rot. Bonds9

About 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]furan-2-carboxylic acid

5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]furan-2-carboxylic acid (PubChem CID 46879903) has the molecular formula C24H21F4NO5 and a molecular weight of 479.43 g/mol. Its IUPAC name is 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]furan-2-carboxylic acid
PubChem CID46879903
Molecular FormulaC24H21F4NO5
Molecular Weight479.43 g/mol
Exact Mass479.14
IUPAC Name5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]furan-2-carboxylic acid
SMILESCCCCOc1ccc(-c2ccc(C(=O)O)o2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C24H21F4NO5/c1-2-3-10-33-19-7-4-14(20-8-9-21(34-20)23(31)32)11-15(19)13-29-22(30)17-6-5-16(12-18(17)25)24(26,27)28/h4-9,11-12H,2-3,10,13H2,1H3,(H,29,30)(H,31,32)
InChIKeyBHQYVWUDUZACCC-UHFFFAOYSA-N
XLogP5.91
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.43
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-methylbenzoic acid
CID 46880012
5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-3-carboxylic acid
CID 52941520
4-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-fluorobenzoic acid
CID 73356704
2-fluoro-5-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]-4-methylbenzoic acid
CID 59218976
2-fluoro-N-[[5-(3-formyl-4-methoxyphenyl)-2-methoxyphenyl]methyl]-4-(trifluoromethyl)benzamide
CID 89092678
2-[[3-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl]butanoic acid
CID 59218928
2-[[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid
CID 59712409
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
CID 59219172
5-[3-ethyl-5-(trifluoromethyl)phenyl]furan-2-carboxylic acid
CID 67111138
3-[2-ethyl-4-[3-fluoro-5-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid
CID 58853748
3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid
CID 59219230
N-[[2-ethoxy-5-(3-formylphenyl)-3-pyridinyl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide
CID 89092657

Frequently Asked Questions

What is the IUPAC name of 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]furan-2-carboxylic acid?
The IUPAC name of 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]furan-2-carboxylic acid (CID 46879903) is 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]furan-2-carboxylic acid is CCCCOc1ccc(-c2ccc(C(=O)O)o2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]furan-2-carboxylic acid?
The InChIKey is BHQYVWUDUZACCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4NO5/c1-2-3-10-33-19-7-4-14(20-8-9-21(34-20)23(31)32)11-15(19)13-29-22(30)17-6-5-16(12-18(17)25)24(26,27)28/h4-9,11-12H,2-3,10,13H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]furan-2-carboxylic acid?
5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]furan-2-carboxylic acid has a molecular weight of 479.43 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]furan-2-carboxylic acid is sourced from PubChem (CID 46879903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).