[2-(4-methoxyphenyl)-2-oxoethyl] 4-[[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate

C30H29NO8 — CID 98105832

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 4-[[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(NC(=O)CCC(=O)O[C@H](C)C(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C30H29NO8/c1-19-4-6-22(7-5-19)29(35)20(2)39-28(34)17-16-27(33)31-24-12-8-23(9-13-24)30(36)38-18-26(32)21-10-14-25(37-3)15-11-21/h4-15,20H,16-18H2,1-3H3,(H,31,33)/t20-/m1/s1
InChIKeyCNBASXIOQUSITE-HXUWFJFHSA-N
MW531.56 g/mol
LogP4.58
Rot. Bonds12

About [2-(4-methoxyphenyl)-2-oxoethyl] 4-[[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate

[2-(4-methoxyphenyl)-2-oxoethyl] 4-[[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate (PubChem CID 98105832) has the molecular formula C30H29NO8 and a molecular weight of 531.56 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 4-[[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 4-[[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate
PubChem CID98105832
Molecular FormulaC30H29NO8
Molecular Weight531.56 g/mol
Exact Mass531.19
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 4-[[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(NC(=O)CCC(=O)O[C@H](C)C(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C30H29NO8/c1-19-4-6-22(7-5-19)29(35)20(2)39-28(34)17-16-27(33)31-24-12-8-23(9-13-24)30(36)38-18-26(32)21-10-14-25(37-3)15-11-21/h4-15,20H,16-18H2,1-3H3,(H,31,33)/t20-/m1/s1
InChIKeyCNBASXIOQUSITE-HXUWFJFHSA-N
XLogP4.58
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.56
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(4-methoxyphenyl)-2-oxoethyl] 4-[[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate with MolForge

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Related Compounds

phenacyl 4-[[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate
CID 5016828
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate
CID 4083668
(1-oxo-1-phenylpropan-2-yl) 4-[[5-[2-(4-methoxyphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
CID 3365886
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55418156
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-methylbenzoate
CID 7971861
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-methylbenzoate
CID 7971864
4-[4-[2-(4-methoxyanilino)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid
CID 19059206
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-(4-methylphenoxy)propanoate
CID 46806159
[2-(3-methoxyphenyl)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate
CID 3850666
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-[[4-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate
CID 40736197
(1-oxo-1-phenylpropan-2-yl) 4-[[5-[2-(4-fluorophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
CID 5107360
2-methylpropyl 4-[(4-oxo-4-phenacyloxybutanoyl)amino]benzoate
CID 3112611

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 4-[[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 4-[[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate (CID 98105832) is [2-(4-methoxyphenyl)-2-oxoethyl] 4-[[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 4-[[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 4-[[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate is COc1ccc(C(=O)COC(=O)c2ccc(NC(=O)CCC(=O)O[C@H](C)C(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 4-[[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate?
The InChIKey is CNBASXIOQUSITE-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H29NO8/c1-19-4-6-22(7-5-19)29(35)20(2)39-28(34)17-16-27(33)31-24-12-8-23(9-13-24)30(36)38-18-26(32)21-10-14-25(37-3)15-11-21/h4-15,20H,16-18H2,1-3H3,(H,31,33)/t20-/m1/s1.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 4-[[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate?
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate has a molecular weight of 531.56 g/mol, XLogP of 4.58, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] 4-[[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate is sourced from PubChem (CID 98105832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).