4-(4-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid

C27H25NO8 — CID 5221429

IUPAC4-(4-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)C(OC(=O)c2ccc(C)cc2)C(OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C27H25NO8/c1-16-4-8-18(9-5-16)26(32)35-22(24(29)28-20-12-14-21(34-3)15-13-20)23(25(30)31)36-27(33)19-10-6-17(2)7-11-19/h4-15,22-23H,1-3H3,(H,28,29)(H,30,31)
InChIKeySYFNQUGSQOMTLB-UHFFFAOYSA-N
MW491.50 g/mol
LogP3.79
Rot. Bonds9

About 4-(4-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid

4-(4-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid (PubChem CID 5221429) has the molecular formula C27H25NO8 and a molecular weight of 491.50 g/mol. Its IUPAC name is 4-(4-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
PubChem CID5221429
Molecular FormulaC27H25NO8
Molecular Weight491.50 g/mol
Exact Mass491.16
IUPAC Name4-(4-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)C(OC(=O)c2ccc(C)cc2)C(OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C27H25NO8/c1-16-4-8-18(9-5-16)26(32)35-22(24(29)28-20-12-14-21(34-3)15-13-20)23(25(30)31)36-27(33)19-10-6-17(2)7-11-19/h4-15,22-23H,1-3H3,(H,28,29)(H,30,31)
InChIKeySYFNQUGSQOMTLB-UHFFFAOYSA-N
XLogP3.79
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3S)-4-(4-methoxyanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301846
(2R,3R)-4-[2-(4-methoxybenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126382064
2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid
CID 10273497
(2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126382184
(2S,3R)-4-(3-methylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41302026
(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methoxyanilino)-4-oxobutanoic acid
CID 126392866
(2S,3R)-4-[2-[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126383590
(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301449
(2R,3R)-4-(4-ethoxyanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126380567
(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methylanilino)-4-oxobutanoic acid
CID 126386393
(2R,3R)-4-(2-methoxycarbonylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126391136
(2R,3S)-4-(3-ethoxycarbonylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126382616

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
The IUPAC name of 4-(4-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid (CID 5221429) is 4-(4-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-(4-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid is COc1ccc(NC(=O)C(OC(=O)c2ccc(C)cc2)C(OC(=O)c2ccc(C)cc2)C(=O)O)cc1.
What is the InChIKey of 4-(4-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
The InChIKey is SYFNQUGSQOMTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO8/c1-16-4-8-18(9-5-16)26(32)35-22(24(29)28-20-12-14-21(34-3)15-13-20)23(25(30)31)36-27(33)19-10-6-17(2)7-11-19/h4-15,22-23H,1-3H3,(H,28,29)(H,30,31).
What are the key properties of 4-(4-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
4-(4-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid has a molecular weight of 491.50 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 5221429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).