[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate

C24H18Cl2N2O7 — CID 3543719

IUPAC[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H18Cl2N2O7/c25-20-10-3-16(13-21(20)26)27-23(30)11-12-24(31)34-14-22(29)15-1-6-18(7-2-15)35-19-8-4-17(5-9-19)28(32)33/h1-10,13H,11-12,14H2,(H,27,30)
InChIKeyGHVWRKLYFGBLKJ-UHFFFAOYSA-N
MW517.32 g/mol
LogP5.84
Rot. Bonds10

About [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate

[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate (PubChem CID 3543719) has the molecular formula C24H18Cl2N2O7 and a molecular weight of 517.32 g/mol. Its IUPAC name is [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate
PubChem CID3543719
Molecular FormulaC24H18Cl2N2O7
Molecular Weight517.32 g/mol
Exact Mass516.05
IUPAC Name[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H18Cl2N2O7/c25-20-10-3-16(13-21(20)26)27-23(30)11-12-24(31)34-14-22(29)15-1-6-18(7-2-15)35-19-8-4-17(5-9-19)28(32)33/h1-10,13H,11-12,14H2,(H,27,30)
InChIKeyGHVWRKLYFGBLKJ-UHFFFAOYSA-N
XLogP5.84
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.32
LogP ≤ 55.84
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-[4-(2,4-dichlorophenoxy)anilino]-4-oxobutanoate
CID 4593726
[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-(3,4-dichloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770418
(2-naphthalen-2-yl-2-oxoethyl) 4-(4-nitroanilino)-4-oxobutanoate
CID 2935824
[2-(4-fluorophenyl)-2-oxoethyl] 4-(3-nitroanilino)-4-oxobutanoate
CID 2291760
[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 32712005
[3-(4-nitrophenoxy)phenyl]methyl 4-(4-nitroanilino)-4-oxobutanoate
CID 126186422
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 18285817
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 3553741

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate?
The IUPAC name of [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate (CID 3543719) is [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate.
What is the SMILES notation for [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate?
The canonical SMILES for [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate is O=C(CCC(=O)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate?
The InChIKey is GHVWRKLYFGBLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N2O7/c25-20-10-3-16(13-21(20)26)27-23(30)11-12-24(31)34-14-22(29)15-1-6-18(7-2-15)35-19-8-4-17(5-9-19)28(32)33/h1-10,13H,11-12,14H2,(H,27,30).
What are the key properties of [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate?
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate has a molecular weight of 517.32 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate is sourced from PubChem (CID 3543719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).