3-phenylpropyl 4-(2,5-dichloroanilino)-4-oxobutanoate

C19H19Cl2NO3 — CID 4934382

IUPAC3-phenylpropyl 4-(2,5-dichloroanilino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCCCc1ccccc1)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C19H19Cl2NO3/c20-15-8-9-16(21)17(13-15)22-18(23)10-11-19(24)25-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,13H,4,7,10-12H2,(H,22,23)
InChIKeyFLTBHTWZTGELCZ-UHFFFAOYSA-N
MW380.27 g/mol
LogP4.89
Rot. Bonds8

About 3-phenylpropyl 4-(2,5-dichloroanilino)-4-oxobutanoate

3-phenylpropyl 4-(2,5-dichloroanilino)-4-oxobutanoate (PubChem CID 4934382) has the molecular formula C19H19Cl2NO3 and a molecular weight of 380.27 g/mol. Its IUPAC name is 3-phenylpropyl 4-(2,5-dichloroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-(2,5-dichloroanilino)-4-oxobutanoate
PubChem CID4934382
Molecular FormulaC19H19Cl2NO3
Molecular Weight380.27 g/mol
Exact Mass379.07
IUPAC Name3-phenylpropyl 4-(2,5-dichloroanilino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCCCc1ccccc1)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C19H19Cl2NO3/c20-15-8-9-16(21)17(13-15)22-18(23)10-11-19(24)25-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,13H,4,7,10-12H2,(H,22,23)
InChIKeyFLTBHTWZTGELCZ-UHFFFAOYSA-N
XLogP4.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-phenylethyl 4-(2,5-dichloroanilino)-4-oxobutanoate
CID 4946830
2-phenylethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobutanoate
CID 4947329
3-phenylpropyl 4-(3,5-dimethylanilino)-4-oxobutanoate
CID 4934286
3-phenylpropyl 4-[2-(ethylcarbamoyl)anilino]-4-oxobutanoate
CID 4949518
3-phenylpropyl 4-oxo-4-[3-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]propylamino]butanoate
CID 4935321
3-phenylpropyl 4-oxo-4-(2-phenylethylamino)butanoate
CID 4934229
3-phenylpropyl 4-(4-benzamidoanilino)-4-oxobutanoate
CID 17235392
3-phenylpropyl 4-oxo-4-[6-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]hexylamino]butanoate
CID 4935320
2-phenylethyl 4-[2-[4-(2,4-dichlorophenoxy)butanoyl]hydrazinyl]-4-oxobutanoate
CID 4946981
bis(3-phenylpropyl) hexanedioate
CID 59854363
3-phenylpropyl 5-(3,5-dimethylanilino)-5-oxopentanoate
CID 4923730
3-phenylpropyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 4934277

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-(2,5-dichloroanilino)-4-oxobutanoate?
The IUPAC name of 3-phenylpropyl 4-(2,5-dichloroanilino)-4-oxobutanoate (CID 4934382) is 3-phenylpropyl 4-(2,5-dichloroanilino)-4-oxobutanoate.
What is the SMILES notation for 3-phenylpropyl 4-(2,5-dichloroanilino)-4-oxobutanoate?
The canonical SMILES for 3-phenylpropyl 4-(2,5-dichloroanilino)-4-oxobutanoate is O=C(CCC(=O)OCCCc1ccccc1)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 3-phenylpropyl 4-(2,5-dichloroanilino)-4-oxobutanoate?
The InChIKey is FLTBHTWZTGELCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO3/c20-15-8-9-16(21)17(13-15)22-18(23)10-11-19(24)25-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,13H,4,7,10-12H2,(H,22,23).
What are the key properties of 3-phenylpropyl 4-(2,5-dichloroanilino)-4-oxobutanoate?
3-phenylpropyl 4-(2,5-dichloroanilino)-4-oxobutanoate has a molecular weight of 380.27 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-(2,5-dichloroanilino)-4-oxobutanoate is sourced from PubChem (CID 4934382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).