[2-(4-nitrophenyl)-2-oxoethyl] 4-oxo-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]butanoate

C33H30N2O7 — CID 3430720

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 4-oxo-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]butanoate
SMILESCC(C)(c1ccccc1)c1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C33H30N2O7/c1-33(2,24-6-4-3-5-7-24)25-10-16-28(17-11-25)42-29-18-12-26(13-19-29)34-31(37)20-21-32(38)41-22-30(36)23-8-14-27(15-9-23)35(39)40/h3-19H,20-22H2,1-2H3,(H,34,37)
InChIKeyNUZCOHWPCXOEGK-UHFFFAOYSA-N
MW566.61 g/mol
LogP6.86
Rot. Bonds12

About [2-(4-nitrophenyl)-2-oxoethyl] 4-oxo-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]butanoate

[2-(4-nitrophenyl)-2-oxoethyl] 4-oxo-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]butanoate (PubChem CID 3430720) has the molecular formula C33H30N2O7 and a molecular weight of 566.61 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 4-oxo-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]butanoate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 4-oxo-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]butanoate
PubChem CID3430720
Molecular FormulaC33H30N2O7
Molecular Weight566.61 g/mol
Exact Mass566.21
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 4-oxo-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]butanoate
SMILESCC(C)(c1ccccc1)c1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C33H30N2O7/c1-33(2,24-6-4-3-5-7-24)25-10-16-28(17-11-25)42-29-18-12-26(13-19-29)34-31(37)20-21-32(38)41-22-30(36)23-8-14-27(15-9-23)35(39)40/h3-19H,20-22H2,1-2H3,(H,34,37)
InChIKeyNUZCOHWPCXOEGK-UHFFFAOYSA-N
XLogP6.86
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.61
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-anilino-4-oxobutanoate
CID 4239483
phenacyl 4-(4-nitroanilino)-4-oxobutanoate
CID 3818184
(2-naphthalen-2-yl-2-oxoethyl) 4-(4-nitroanilino)-4-oxobutanoate
CID 2935824
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate
CID 3543719
[2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitroanilino)-4-oxobutanoate
CID 2839550
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobutanoate
CID 4593726
5-oxo-5-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]pentanoic acid
CID 4178212
[4-[2-[5-(4-ethoxyanilino)-5-oxopentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate
CID 3279229
[3-(4-nitrophenoxy)phenyl]methyl 4-(4-nitroanilino)-4-oxobutanoate
CID 126186422
[2-(4-benzamidophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 5209942
2-phenylethyl 4-(4-nitroanilino)-4-oxobutanoate
CID 4946747
4-(4-nitrophenoxy)-N-phenylbenzamide
CID 2977930

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 4-oxo-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]butanoate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 4-oxo-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]butanoate (CID 3430720) is [2-(4-nitrophenyl)-2-oxoethyl] 4-oxo-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]butanoate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 4-oxo-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]butanoate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 4-oxo-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]butanoate is CC(C)(c1ccccc1)c1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 4-oxo-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]butanoate?
The InChIKey is NUZCOHWPCXOEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O7/c1-33(2,24-6-4-3-5-7-24)25-10-16-28(17-11-25)42-29-18-12-26(13-19-29)34-31(37)20-21-32(38)41-22-30(36)23-8-14-27(15-9-23)35(39)40/h3-19H,20-22H2,1-2H3,(H,34,37).
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 4-oxo-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]butanoate?
[2-(4-nitrophenyl)-2-oxoethyl] 4-oxo-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]butanoate has a molecular weight of 566.61 g/mol, XLogP of 6.86, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] 4-oxo-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]butanoate is sourced from PubChem (CID 3430720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).