(1-oxo-1-phenylpropan-2-yl) 4-[[5-[2-(4-methoxyphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate

C30H29NO8 — CID 3365886

IUPAC(1-oxo-1-phenylpropan-2-yl) 4-[[5-[2-(4-methoxyphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
SMILESCOc1ccc(C(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OC(C)C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C30H29NO8/c1-20(29(35)22-7-4-3-5-8-22)39-30(36)23-11-15-24(16-12-23)31-27(33)9-6-10-28(34)38-19-26(32)21-13-17-25(37-2)18-14-21/h3-5,7-8,11-18,20H,6,9-10,19H2,1-2H3,(H,31,33)
InChIKeyRHMQNVPROQUPSC-UHFFFAOYSA-N
MW531.56 g/mol
LogP4.66
Rot. Bonds13

About (1-oxo-1-phenylpropan-2-yl) 4-[[5-[2-(4-methoxyphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate

(1-oxo-1-phenylpropan-2-yl) 4-[[5-[2-(4-methoxyphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate (PubChem CID 3365886) has the molecular formula C30H29NO8 and a molecular weight of 531.56 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 4-[[5-[2-(4-methoxyphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 4-[[5-[2-(4-methoxyphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
PubChem CID3365886
Molecular FormulaC30H29NO8
Molecular Weight531.56 g/mol
Exact Mass531.19
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 4-[[5-[2-(4-methoxyphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
SMILESCOc1ccc(C(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OC(C)C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C30H29NO8/c1-20(29(35)22-7-4-3-5-8-22)39-30(36)23-11-15-24(16-12-23)31-27(33)9-6-10-28(34)38-19-26(32)21-13-17-25(37-2)18-14-21/h3-5,7-8,11-18,20H,6,9-10,19H2,1-2H3,(H,31,33)
InChIKeyRHMQNVPROQUPSC-UHFFFAOYSA-N
XLogP4.66
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.56
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1-oxo-1-phenylpropan-2-yl) 4-[[5-[2-(4-methoxyphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate with MolForge

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Related Compounds

(1-oxo-1-phenylpropan-2-yl) 4-[[5-[2-(4-fluorophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
CID 5107360
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate
CID 98105832
(1-oxo-1-phenylpropan-2-yl) 4-[[4-oxo-4-(2-oxo-2-thiophen-2-ylethoxy)butanoyl]amino]benzoate
CID 5104878
phenacyl 4-[[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate
CID 5016828
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
[2-(4-methoxyphenyl)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate
CID 17261455
(1-oxo-1-phenylpropan-2-yl) 5-(4-fluoroanilino)-5-oxopentanoate
CID 2900218
2-methylpropyl 4-[(4-oxo-4-phenacyloxybutanoyl)amino]benzoate
CID 3112611
[2-(3-methoxyphenyl)-2-oxoethyl] 5-(4-ethoxyanilino)-5-oxopentanoate
CID 4317711
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-[[4-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate
CID 40736197
propan-2-yl 4-[[5-[2-(2,4-dimethoxyanilino)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
CID 17259108
N-(4-anilinophenyl)-5-(4-methoxyphenyl)-5-oxopentanamide
CID 52710157

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) 4-[[5-[2-(4-methoxyphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 4-[[5-[2-(4-methoxyphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate (CID 3365886) is (1-oxo-1-phenylpropan-2-yl) 4-[[5-[2-(4-methoxyphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 4-[[5-[2-(4-methoxyphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 4-[[5-[2-(4-methoxyphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate is COc1ccc(C(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OC(C)C(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 4-[[5-[2-(4-methoxyphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate?
The InChIKey is RHMQNVPROQUPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO8/c1-20(29(35)22-7-4-3-5-8-22)39-30(36)23-11-15-24(16-12-23)31-27(33)9-6-10-28(34)38-19-26(32)21-13-17-25(37-2)18-14-21/h3-5,7-8,11-18,20H,6,9-10,19H2,1-2H3,(H,31,33).
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 4-[[5-[2-(4-methoxyphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate?
(1-oxo-1-phenylpropan-2-yl) 4-[[5-[2-(4-methoxyphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate has a molecular weight of 531.56 g/mol, XLogP of 4.66, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) 4-[[5-[2-(4-methoxyphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate is sourced from PubChem (CID 3365886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).