2-methylpropyl 4-[[5-oxo-5-[2-oxo-2-(4-phenoxyanilino)ethoxy]pentanoyl]amino]benzoate

C30H32N2O7 — CID 17259886

IUPAC2-methylpropyl 4-[[5-oxo-5-[2-oxo-2-(4-phenoxyanilino)ethoxy]pentanoyl]amino]benzoate
SMILESCC(C)COC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C30H32N2O7/c1-21(2)19-38-30(36)22-11-13-23(14-12-22)31-27(33)9-6-10-29(35)37-20-28(34)32-24-15-17-26(18-16-24)39-25-7-4-3-5-8-25/h3-5,7-8,11-18,21H,6,9-10,19-20H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyHVOYHTRZPVYOSW-UHFFFAOYSA-N
MW532.59 g/mol
LogP5.58
Rot. Bonds13

About 2-methylpropyl 4-[[5-oxo-5-[2-oxo-2-(4-phenoxyanilino)ethoxy]pentanoyl]amino]benzoate

2-methylpropyl 4-[[5-oxo-5-[2-oxo-2-(4-phenoxyanilino)ethoxy]pentanoyl]amino]benzoate (PubChem CID 17259886) has the molecular formula C30H32N2O7 and a molecular weight of 532.59 g/mol. Its IUPAC name is 2-methylpropyl 4-[[5-oxo-5-[2-oxo-2-(4-phenoxyanilino)ethoxy]pentanoyl]amino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[[5-oxo-5-[2-oxo-2-(4-phenoxyanilino)ethoxy]pentanoyl]amino]benzoate
PubChem CID17259886
Molecular FormulaC30H32N2O7
Molecular Weight532.59 g/mol
Exact Mass532.22
IUPAC Name2-methylpropyl 4-[[5-oxo-5-[2-oxo-2-(4-phenoxyanilino)ethoxy]pentanoyl]amino]benzoate
SMILESCC(C)COC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C30H32N2O7/c1-21(2)19-38-30(36)22-11-13-23(14-12-22)31-27(33)9-6-10-29(35)37-20-28(34)32-24-15-17-26(18-16-24)39-25-7-4-3-5-8-25/h3-5,7-8,11-18,21H,6,9-10,19-20H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyHVOYHTRZPVYOSW-UHFFFAOYSA-N
XLogP5.58
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.59
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-methylpropyl 4-[(4-oxo-4-phenacyloxybutanoyl)amino]benzoate
CID 3112611
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-phenoxybenzoate
CID 17259515
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-phenoxybenzoate
CID 7859725
2-methylpropyl 4-[[4-[2-(2-ethylanilino)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate
CID 17087333
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-(carbamoylamino)benzoate
CID 2527993
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-hydroxybenzoate
CID 2387838
2-methylpropyl 4-(octanoylamino)benzoate
CID 3528525
[2-oxo-2-(4-phenoxyanilino)ethyl] 3-benzamidobutanoate
CID 55379808
(1-oxo-1-phenylpropan-2-yl) 4-[[5-[2-(4-methoxyphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
CID 3365886
2-methylpropyl 4-[4-(4-propylphenoxy)butanoylamino]benzoate
CID 19191364
[2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-methylbenzoate
CID 9067753
2-methylpropyl 4-[[2-(3-ethylphenoxy)acetyl]amino]benzoate
CID 19177259

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[[5-oxo-5-[2-oxo-2-(4-phenoxyanilino)ethoxy]pentanoyl]amino]benzoate?
The IUPAC name of 2-methylpropyl 4-[[5-oxo-5-[2-oxo-2-(4-phenoxyanilino)ethoxy]pentanoyl]amino]benzoate (CID 17259886) is 2-methylpropyl 4-[[5-oxo-5-[2-oxo-2-(4-phenoxyanilino)ethoxy]pentanoyl]amino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[[5-oxo-5-[2-oxo-2-(4-phenoxyanilino)ethoxy]pentanoyl]amino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[[5-oxo-5-[2-oxo-2-(4-phenoxyanilino)ethoxy]pentanoyl]amino]benzoate is CC(C)COC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 2-methylpropyl 4-[[5-oxo-5-[2-oxo-2-(4-phenoxyanilino)ethoxy]pentanoyl]amino]benzoate?
The InChIKey is HVOYHTRZPVYOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O7/c1-21(2)19-38-30(36)22-11-13-23(14-12-22)31-27(33)9-6-10-29(35)37-20-28(34)32-24-15-17-26(18-16-24)39-25-7-4-3-5-8-25/h3-5,7-8,11-18,21H,6,9-10,19-20H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of 2-methylpropyl 4-[[5-oxo-5-[2-oxo-2-(4-phenoxyanilino)ethoxy]pentanoyl]amino]benzoate?
2-methylpropyl 4-[[5-oxo-5-[2-oxo-2-(4-phenoxyanilino)ethoxy]pentanoyl]amino]benzoate has a molecular weight of 532.59 g/mol, XLogP of 5.58, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[[5-oxo-5-[2-oxo-2-(4-phenoxyanilino)ethoxy]pentanoyl]amino]benzoate is sourced from PubChem (CID 17259886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).