4-[2-[4-(2,4-dichlorophenoxy)phenyl]ethylamino]-4-oxobutanoic acid

C18H17Cl2NO4 — CID 20992336

IUPAC4-[2-[4-(2,4-dichlorophenoxy)phenyl]ethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCc1ccc(Oc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H17Cl2NO4/c19-13-3-6-16(15(20)11-13)25-14-4-1-12(2-5-14)9-10-21-17(22)7-8-18(23)24/h1-6,11H,7-10H2,(H,21,22)(H,23,24)
InChIKeyRFJDWMOTPUFWJA-UHFFFAOYSA-N
MW382.24 g/mol
LogP4.31
Rot. Bonds8

About 4-[2-[4-(2,4-dichlorophenoxy)phenyl]ethylamino]-4-oxobutanoic acid

4-[2-[4-(2,4-dichlorophenoxy)phenyl]ethylamino]-4-oxobutanoic acid (PubChem CID 20992336) has the molecular formula C18H17Cl2NO4 and a molecular weight of 382.24 g/mol. Its IUPAC name is 4-[2-[4-(2,4-dichlorophenoxy)phenyl]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[4-(2,4-dichlorophenoxy)phenyl]ethylamino]-4-oxobutanoic acid
PubChem CID20992336
Molecular FormulaC18H17Cl2NO4
Molecular Weight382.24 g/mol
Exact Mass381.05
IUPAC Name4-[2-[4-(2,4-dichlorophenoxy)phenyl]ethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCc1ccc(Oc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H17Cl2NO4/c19-13-3-6-16(15(20)11-13)25-14-4-1-12(2-5-14)9-10-21-17(22)7-8-18(23)24/h1-6,11H,7-10H2,(H,21,22)(H,23,24)
InChIKeyRFJDWMOTPUFWJA-UHFFFAOYSA-N
XLogP4.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(2,5-dichlorophenoxy)phenyl]methylamino]-4-oxobutanoic acid
CID 22681709
4-[2-(2,4-dichlorophenoxy)ethylamino]-4-oxobutanoic acid
CID 9156378
4-[2-[4-(4-methoxyphenoxy)phenyl]ethylamino]-4-oxobutanoic acid
CID 20991677
4-[2-(2,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid
CID 9151806
3-(4-chlorophenyl)-N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]propanamide
CID 108541625
4-[3-chloro-4-(4-chlorophenoxy)anilino]-4-oxobutanoic acid
CID 3746788
2-[4-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]phenoxy]acetic acid
CID 119255572
4-[2-[3-[(4-chlorophenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 22680888
4-[2-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 22681654
4-oxo-4-[2-(4-propylphenyl)ethylamino]butanoic acid
CID 115163721
3-[3-amino-4-(2,4-dichlorophenoxy)phenyl]propanoic acid
CID 70276085
4-[2-[4-[2-(4-methylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 22682762

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2,4-dichlorophenoxy)phenyl]ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[4-(2,4-dichlorophenoxy)phenyl]ethylamino]-4-oxobutanoic acid (CID 20992336) is 4-[2-[4-(2,4-dichlorophenoxy)phenyl]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[4-(2,4-dichlorophenoxy)phenyl]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[4-(2,4-dichlorophenoxy)phenyl]ethylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCCc1ccc(Oc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 4-[2-[4-(2,4-dichlorophenoxy)phenyl]ethylamino]-4-oxobutanoic acid?
The InChIKey is RFJDWMOTPUFWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO4/c19-13-3-6-16(15(20)11-13)25-14-4-1-12(2-5-14)9-10-21-17(22)7-8-18(23)24/h1-6,11H,7-10H2,(H,21,22)(H,23,24).
What are the key properties of 4-[2-[4-(2,4-dichlorophenoxy)phenyl]ethylamino]-4-oxobutanoic acid?
4-[2-[4-(2,4-dichlorophenoxy)phenyl]ethylamino]-4-oxobutanoic acid has a molecular weight of 382.24 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2,4-dichlorophenoxy)phenyl]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 20992336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).