2-[3-[5-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]pentoxy]anilino]-2-oxoacetic acid

C24H26F3NO7 — CID 19818577

IUPAC2-[3-[5-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]pentoxy]anilino]-2-oxoacetic acid
SMILESCC(=O)c1ccc(OCCCCCOc2cccc(NC(=O)C(=O)O)c2)c(CCC(F)(F)F)c1O
InChIInChI=1S/C24H26F3NO7/c1-15(29)18-8-9-20(19(21(18)30)10-11-24(25,26)27)35-13-4-2-3-12-34-17-7-5-6-16(14-17)28-22(31)23(32)33/h5-9,14,30H,2-4,10-13H2,1H3,(H,28,31)(H,32,33)
InChIKeyRCDZSDWHYYSOHW-UHFFFAOYSA-N
MW497.47 g/mol
LogP4.74
Rot. Bonds12

About 2-[3-[5-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]pentoxy]anilino]-2-oxoacetic acid

2-[3-[5-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]pentoxy]anilino]-2-oxoacetic acid (PubChem CID 19818577) has the molecular formula C24H26F3NO7 and a molecular weight of 497.47 g/mol. Its IUPAC name is 2-[3-[5-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]pentoxy]anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-[5-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]pentoxy]anilino]-2-oxoacetic acid
PubChem CID19818577
Molecular FormulaC24H26F3NO7
Molecular Weight497.47 g/mol
Exact Mass497.17
IUPAC Name2-[3-[5-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]pentoxy]anilino]-2-oxoacetic acid
SMILESCC(=O)c1ccc(OCCCCCOc2cccc(NC(=O)C(=O)O)c2)c(CCC(F)(F)F)c1O
InChIInChI=1S/C24H26F3NO7/c1-15(29)18-8-9-20(19(21(18)30)10-11-24(25,26)27)35-13-4-2-3-12-34-17-7-5-6-16(14-17)28-22(31)23(32)33/h5-9,14,30H,2-4,10-13H2,1H3,(H,28,31)(H,32,33)
InChIKeyRCDZSDWHYYSOHW-UHFFFAOYSA-N
XLogP4.74
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]-2-hydroxypropoxy]-3-methoxyanilino]-2-oxoacetic acid
CID 19818575
2-[5-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]propoxy]-4-cyano-2-methylanilino]-2-oxoacetic acid
CID 19818607
(E)-3-[3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 13019317
1-[2-hydroxy-4-(oxiran-2-ylmethoxy)-3-(3,3,3-trifluoropropyl)phenyl]ethanone
CID 88527316
2-[3-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butoxy]phenyl]sulfanylbenzoic acid
CID 11167836
N-[3-(5-hydroxypentoxy)phenyl]acetamide
CID 62229002
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene
CID 70501692
N-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-1-[(4-methoxyphenyl)methyl]tetrazole-5-carboxamide;N-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-2H-tetrazole-5-carboxamide
CID 88636626
3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)phenoxy]benzoic acid
CID 70597728
(E)-3-[3-[3-(4-acetyl-3-hydroxy-2-methylphenoxy)propoxy]phenyl]prop-2-enoic acid
CID 13019326
1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)phenoxy]butoxy]phenyl]ethanone
CID 10322819
N-[3-(2-methoxyethoxy)phenyl]-2-(2-phenoxyethoxy)benzamide
CID 17169883

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]pentoxy]anilino]-2-oxoacetic acid?
The IUPAC name of 2-[3-[5-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]pentoxy]anilino]-2-oxoacetic acid (CID 19818577) is 2-[3-[5-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]pentoxy]anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-[5-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]pentoxy]anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[3-[5-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]pentoxy]anilino]-2-oxoacetic acid is CC(=O)c1ccc(OCCCCCOc2cccc(NC(=O)C(=O)O)c2)c(CCC(F)(F)F)c1O.
What is the InChIKey of 2-[3-[5-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]pentoxy]anilino]-2-oxoacetic acid?
The InChIKey is RCDZSDWHYYSOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO7/c1-15(29)18-8-9-20(19(21(18)30)10-11-24(25,26)27)35-13-4-2-3-12-34-17-7-5-6-16(14-17)28-22(31)23(32)33/h5-9,14,30H,2-4,10-13H2,1H3,(H,28,31)(H,32,33).
What are the key properties of 2-[3-[5-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]pentoxy]anilino]-2-oxoacetic acid?
2-[3-[5-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]pentoxy]anilino]-2-oxoacetic acid has a molecular weight of 497.47 g/mol, XLogP of 4.74, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]pentoxy]anilino]-2-oxoacetic acid is sourced from PubChem (CID 19818577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).