4-[[5-chloro-2-(2-phenylethoxy)phenyl]methylamino]-4-oxobutanoic acid

C19H20ClNO4 — CID 20988918

IUPAC4-[[5-chloro-2-(2-phenylethoxy)phenyl]methylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCc1cc(Cl)ccc1OCCc1ccccc1
InChIInChI=1S/C19H20ClNO4/c20-16-6-7-17(25-11-10-14-4-2-1-3-5-14)15(12-16)13-21-18(22)8-9-19(23)24/h1-7,12H,8-11,13H2,(H,21,22)(H,23,24)
InChIKeyULTVGNSQFKSRKI-UHFFFAOYSA-N
MW361.83 g/mol
LogP3.44
Rot. Bonds9

About 4-[[5-chloro-2-(2-phenylethoxy)phenyl]methylamino]-4-oxobutanoic acid

4-[[5-chloro-2-(2-phenylethoxy)phenyl]methylamino]-4-oxobutanoic acid (PubChem CID 20988918) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is 4-[[5-chloro-2-(2-phenylethoxy)phenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[5-chloro-2-(2-phenylethoxy)phenyl]methylamino]-4-oxobutanoic acid
PubChem CID20988918
Molecular FormulaC19H20ClNO4
Molecular Weight361.83 g/mol
Exact Mass361.11
IUPAC Name4-[[5-chloro-2-(2-phenylethoxy)phenyl]methylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCc1cc(Cl)ccc1OCCc1ccccc1
InChIInChI=1S/C19H20ClNO4/c20-16-6-7-17(25-11-10-14-4-2-1-3-5-14)15(12-16)13-21-18(22)8-9-19(23)24/h1-7,12H,8-11,13H2,(H,21,22)(H,23,24)
InChIKeyULTVGNSQFKSRKI-UHFFFAOYSA-N
XLogP3.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-chloro-2-(3-phenylpropoxy)phenyl]acetic acid
CID 10638258
4-[2-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 22681654
N-[(5-chloro-2-methoxyphenyl)methyl]-3-phenoxypropanamide
CID 110780278
4-[2-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 20985430
4-[2-(2,4-dichlorophenoxy)ethylamino]-4-oxobutanoic acid
CID 9156378
4-oxo-4-[2-[2-(3-phenylpropoxy)phenyl]ethylamino]butanoic acid
CID 20987384
5-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]furan-2-carboxylic acid
CID 15604735
4-(2,4-dichlorophenoxy)-N-(4-phenylbutyl)butanamide
CID 2841932
5-bromo-N-[(2,4-dichlorophenyl)methyl]-2-(2-phenylethoxy)benzamide
CID 46762525
4-chloro-2-(2-phenylethoxy)benzoic acid
CID 61379685
[5-chloro-2-(3-phenylpropoxy)phenyl]methanol
CID 43324882
4-oxo-4-[2-[3-(2-phenylethoxy)phenyl]ethylamino]butanoic acid
CID 20991274

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-2-(2-phenylethoxy)phenyl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[5-chloro-2-(2-phenylethoxy)phenyl]methylamino]-4-oxobutanoic acid (CID 20988918) is 4-[[5-chloro-2-(2-phenylethoxy)phenyl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[5-chloro-2-(2-phenylethoxy)phenyl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[5-chloro-2-(2-phenylethoxy)phenyl]methylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCc1cc(Cl)ccc1OCCc1ccccc1.
What is the InChIKey of 4-[[5-chloro-2-(2-phenylethoxy)phenyl]methylamino]-4-oxobutanoic acid?
The InChIKey is ULTVGNSQFKSRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4/c20-16-6-7-17(25-11-10-14-4-2-1-3-5-14)15(12-16)13-21-18(22)8-9-19(23)24/h1-7,12H,8-11,13H2,(H,21,22)(H,23,24).
What are the key properties of 4-[[5-chloro-2-(2-phenylethoxy)phenyl]methylamino]-4-oxobutanoic acid?
4-[[5-chloro-2-(2-phenylethoxy)phenyl]methylamino]-4-oxobutanoic acid has a molecular weight of 361.83 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-2-(2-phenylethoxy)phenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 20988918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).