[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobutanoate

C30H22Cl2N2O8 — CID 4593726

IUPAC[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C30H22Cl2N2O8/c31-20-3-14-28(26(32)17-20)42-25-10-4-21(5-11-25)33-29(36)15-16-30(37)40-18-27(35)19-1-8-23(9-2-19)41-24-12-6-22(7-13-24)34(38)39/h1-14,17H,15-16,18H2,(H,33,36)
InChIKeyMXIISMTXQUXLMU-UHFFFAOYSA-N
MW609.42 g/mol
LogP7.63
Rot. Bonds12

About [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobutanoate

[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobutanoate (PubChem CID 4593726) has the molecular formula C30H22Cl2N2O8 and a molecular weight of 609.42 g/mol. Its IUPAC name is [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobutanoate.

Molecular Properties

Compound Name[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobutanoate
PubChem CID4593726
Molecular FormulaC30H22Cl2N2O8
Molecular Weight609.42 g/mol
Exact Mass608.08
IUPAC Name[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C30H22Cl2N2O8/c31-20-3-14-28(26(32)17-20)42-25-10-4-21(5-11-25)33-29(36)15-16-30(37)40-18-27(35)19-1-8-23(9-2-19)41-24-12-6-22(7-13-24)34(38)39/h1-14,17H,15-16,18H2,(H,33,36)
InChIKeyMXIISMTXQUXLMU-UHFFFAOYSA-N
XLogP7.63
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.42
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(3,4-dichloroanilino)-4-oxobutanoate
CID 3543719
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-anilino-4-oxobutanoate
CID 4239483
[2-(4-nitrophenyl)-2-oxoethyl] 4-oxo-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]butanoate
CID 3430720
[2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitroanilino)-4-oxobutanoate
CID 2839550
phenacyl 4-(4-nitroanilino)-4-oxobutanoate
CID 3818184
(2-naphthalen-2-yl-2-oxoethyl) 4-(4-nitroanilino)-4-oxobutanoate
CID 2935824
[2-(4-methylphenyl)-2-oxoethyl] 4-[4-(2,5-dimethylphenoxy)anilino]-4-oxobutanoate
CID 3331650
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 16556562
[2-(4-nitrophenyl)-2-oxoethyl] 4-[(2,4-dichlorobenzoyl)amino]benzoate
CID 1216559
N-[4-(2,4-dichlorophenoxy)phenyl]-3-nitrobenzamide
CID 1321722
[3-(4-nitrophenoxy)phenyl]methyl 4-(4-nitroanilino)-4-oxobutanoate
CID 126186422
[2-(3-chloroanilino)-2-oxoethyl] 4-[4-(4-chlorophenoxy)anilino]-4-oxobutanoate
CID 17259148

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobutanoate?
The IUPAC name of [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobutanoate (CID 4593726) is [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobutanoate.
What is the SMILES notation for [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobutanoate?
The canonical SMILES for [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobutanoate is O=C(CCC(=O)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobutanoate?
The InChIKey is MXIISMTXQUXLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Cl2N2O8/c31-20-3-14-28(26(32)17-20)42-25-10-4-21(5-11-25)33-29(36)15-16-30(37)40-18-27(35)19-1-8-23(9-2-19)41-24-12-6-22(7-13-24)34(38)39/h1-14,17H,15-16,18H2,(H,33,36).
What are the key properties of [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobutanoate?
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobutanoate has a molecular weight of 609.42 g/mol, XLogP of 7.63, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobutanoate is sourced from PubChem (CID 4593726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).