4-[2-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid

C20H22ClNO4 — CID 20985430

IUPAC4-[2-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid
SMILESCc1cccc(COc2ccc(Cl)cc2CCNC(=O)CCC(=O)O)c1
InChIInChI=1S/C20H22ClNO4/c1-14-3-2-4-15(11-14)13-26-18-6-5-17(21)12-16(18)9-10-22-19(23)7-8-20(24)25/h2-6,11-12H,7-10,13H2,1H3,(H,22,23)(H,24,25)
InChIKeyUQELRKNDMBHZTO-UHFFFAOYSA-N
MW375.85 g/mol
LogP3.75
Rot. Bonds9

About 4-[2-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid

4-[2-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid (PubChem CID 20985430) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is 4-[2-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid
PubChem CID20985430
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Name4-[2-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid
SMILESCc1cccc(COc2ccc(Cl)cc2CCNC(=O)CCC(=O)O)c1
InChIInChI=1S/C20H22ClNO4/c1-14-3-2-4-15(11-14)13-26-18-6-5-17(21)12-16(18)9-10-22-19(23)7-8-20(24)25/h2-6,11-12H,7-10,13H2,1H3,(H,22,23)(H,24,25)
InChIKeyUQELRKNDMBHZTO-UHFFFAOYSA-N
XLogP3.75
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 22681654
3-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]propan-1-amine
CID 170867838
4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 20987225
4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 20991295
4-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylamino]-4-oxobutanoic acid
CID 20986156
4-[[5-chloro-2-(2-phenylethoxy)phenyl]methylamino]-4-oxobutanoic acid
CID 20988918
4-[2-[3-[(4-chlorophenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 22680888
4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoic acid;methanol
CID 164862986
1-[2-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20994061
5-[2-(3-methylphenyl)ethylamino]-5-oxopentanoic acid
CID 62314996
6-[2-(3-methylphenyl)ethylamino]-6-oxohexanoic acid
CID 62315187
4-[2-[2-[(2-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 20991369

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid (CID 20985430) is 4-[2-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid is Cc1cccc(COc2ccc(Cl)cc2CCNC(=O)CCC(=O)O)c1.
What is the InChIKey of 4-[2-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid?
The InChIKey is UQELRKNDMBHZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4/c1-14-3-2-4-15(11-14)13-26-18-6-5-17(21)12-16(18)9-10-22-19(23)7-8-20(24)25/h2-6,11-12H,7-10,13H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 4-[2-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid?
4-[2-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid has a molecular weight of 375.85 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 20985430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).