2,3-dibenzoyloxy-4-[4-methyl-3-(trifluoromethyl)anilino]-4-oxobutanoic acid

C26H20F3NO7 — CID 77425004

IUPAC2,3-dibenzoyloxy-4-[4-methyl-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C26H20F3NO7/c1-15-12-13-18(14-19(15)26(27,28)29)30-22(31)20(36-24(34)16-8-4-2-5-9-16)21(23(32)33)37-25(35)17-10-6-3-7-11-17/h2-14,20-21H,1H3,(H,30,31)(H,32,33)
InChIKeyBLZRZGFAEVWKKL-UHFFFAOYSA-N
MW515.44 g/mol
LogP4.49
Rot. Bonds8

About 2,3-dibenzoyloxy-4-[4-methyl-3-(trifluoromethyl)anilino]-4-oxobutanoic acid

2,3-dibenzoyloxy-4-[4-methyl-3-(trifluoromethyl)anilino]-4-oxobutanoic acid (PubChem CID 77425004) has the molecular formula C26H20F3NO7 and a molecular weight of 515.44 g/mol. Its IUPAC name is 2,3-dibenzoyloxy-4-[4-methyl-3-(trifluoromethyl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,3-dibenzoyloxy-4-[4-methyl-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
PubChem CID77425004
Molecular FormulaC26H20F3NO7
Molecular Weight515.44 g/mol
Exact Mass515.12
IUPAC Name2,3-dibenzoyloxy-4-[4-methyl-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C26H20F3NO7/c1-15-12-13-18(14-19(15)26(27,28)29)30-22(31)20(36-24(34)16-8-4-2-5-9-16)21(23(32)33)37-25(35)17-10-6-3-7-11-17/h2-14,20-21H,1H3,(H,30,31)(H,32,33)
InChIKeyBLZRZGFAEVWKKL-UHFFFAOYSA-N
XLogP4.49
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R)-2,3-dibenzoyloxy-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
CID 51037777
(2R,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid
CID 126388147
(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301449
(2R,3S)-4-(3,4-dimethylanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301380
(2S,3S)-2,3-dibenzoyloxy-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 41301838
2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid
CID 3432405
(2R,3R)-2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid
CID 41301568
(2R,3R)-4-(3-ethoxycarbonylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126382869
(2R,3R)-2,3-dibenzoyloxy-4-(3-bromoanilino)-4-oxobutanoic acid
CID 126380985
(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3,4-dimethylanilino)-4-oxobutanoic acid
CID 126389362
(2S,3R)-4-(3-methylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41302026
(2R,3R)-4-(4-iodoanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126384591

Frequently Asked Questions

What is the IUPAC name of 2,3-dibenzoyloxy-4-[4-methyl-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?
The IUPAC name of 2,3-dibenzoyloxy-4-[4-methyl-3-(trifluoromethyl)anilino]-4-oxobutanoic acid (CID 77425004) is 2,3-dibenzoyloxy-4-[4-methyl-3-(trifluoromethyl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 2,3-dibenzoyloxy-4-[4-methyl-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?
The canonical SMILES for 2,3-dibenzoyloxy-4-[4-methyl-3-(trifluoromethyl)anilino]-4-oxobutanoic acid is Cc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 2,3-dibenzoyloxy-4-[4-methyl-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?
The InChIKey is BLZRZGFAEVWKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO7/c1-15-12-13-18(14-19(15)26(27,28)29)30-22(31)20(36-24(34)16-8-4-2-5-9-16)21(23(32)33)37-25(35)17-10-6-3-7-11-17/h2-14,20-21H,1H3,(H,30,31)(H,32,33).
What are the key properties of 2,3-dibenzoyloxy-4-[4-methyl-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?
2,3-dibenzoyloxy-4-[4-methyl-3-(trifluoromethyl)anilino]-4-oxobutanoic acid has a molecular weight of 515.44 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibenzoyloxy-4-[4-methyl-3-(trifluoromethyl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 77425004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).