2-phenylethyl 4-(2,5-dichloroanilino)-4-oxobutanoate

C18H17Cl2NO3 — CID 4946830

IUPAC2-phenylethyl 4-(2,5-dichloroanilino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCCc1ccccc1)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H17Cl2NO3/c19-14-6-7-15(20)16(12-14)21-17(22)8-9-18(23)24-11-10-13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H,21,22)
InChIKeyPZXZELGLVGKBJH-UHFFFAOYSA-N
MW366.24 g/mol
LogP4.50
Rot. Bonds7

About 2-phenylethyl 4-(2,5-dichloroanilino)-4-oxobutanoate

2-phenylethyl 4-(2,5-dichloroanilino)-4-oxobutanoate (PubChem CID 4946830) has the molecular formula C18H17Cl2NO3 and a molecular weight of 366.24 g/mol. Its IUPAC name is 2-phenylethyl 4-(2,5-dichloroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name2-phenylethyl 4-(2,5-dichloroanilino)-4-oxobutanoate
PubChem CID4946830
Molecular FormulaC18H17Cl2NO3
Molecular Weight366.24 g/mol
Exact Mass365.06
IUPAC Name2-phenylethyl 4-(2,5-dichloroanilino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCCc1ccccc1)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H17Cl2NO3/c19-14-6-7-15(20)16(12-14)21-17(22)8-9-18(23)24-11-10-13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H,21,22)
InChIKeyPZXZELGLVGKBJH-UHFFFAOYSA-N
XLogP4.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-phenylpropyl 4-(2,5-dichloroanilino)-4-oxobutanoate
CID 4934382
2-phenylethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobutanoate
CID 4947329
2-phenylethyl 4-[2-[4-(2,4-dichlorophenoxy)butanoyl]hydrazinyl]-4-oxobutanoate
CID 4946981
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-oxopentanoate
CID 8625714
2-phenylethyl 4-[(2,4-dichlorophenyl)methylcarbamothioylamino]-4-oxobutanoate
CID 46762743
2-phenylethyl 4-[3-[(3-chloro-4-fluorophenyl)carbamoyl]anilino]-4-oxobutanoate
CID 26166741
1-(2,5-dichlorophenyl)-3-(3-phenylpropanoylamino)thiourea
CID 17371965
N-(5-amino-2-chlorophenyl)-2-(2-phenylethoxy)acetamide
CID 43376858
N-(5-bromo-2-chlorophenyl)-3-phenylpropanamide
CID 62908416
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-phenylacetamide
CID 2449630
4-O-(2-chloroethyl) 1-O-(2-phenylethyl) butanedioate
CID 91703286
N-(2,5-dichlorophenyl)-3-hydroxypropanamide
CID 43558723

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-(2,5-dichloroanilino)-4-oxobutanoate?
The IUPAC name of 2-phenylethyl 4-(2,5-dichloroanilino)-4-oxobutanoate (CID 4946830) is 2-phenylethyl 4-(2,5-dichloroanilino)-4-oxobutanoate.
What is the SMILES notation for 2-phenylethyl 4-(2,5-dichloroanilino)-4-oxobutanoate?
The canonical SMILES for 2-phenylethyl 4-(2,5-dichloroanilino)-4-oxobutanoate is O=C(CCC(=O)OCCc1ccccc1)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-phenylethyl 4-(2,5-dichloroanilino)-4-oxobutanoate?
The InChIKey is PZXZELGLVGKBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO3/c19-14-6-7-15(20)16(12-14)21-17(22)8-9-18(23)24-11-10-13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H,21,22).
What are the key properties of 2-phenylethyl 4-(2,5-dichloroanilino)-4-oxobutanoate?
2-phenylethyl 4-(2,5-dichloroanilino)-4-oxobutanoate has a molecular weight of 366.24 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-(2,5-dichloroanilino)-4-oxobutanoate is sourced from PubChem (CID 4946830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).