2-[[1-[3-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxy-5-oxohexan-2-yl]amino]-2-oxoacetic acid

C20H18Cl2FNO5 — CID 166638700

IUPAC2-[[1-[3-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxy-5-oxohexan-2-yl]amino]-2-oxoacetic acid
SMILESCC(=O)C(O)CC(Cc1ccc(-c2cc(Cl)ccc2F)c(Cl)c1)NC(=O)C(=O)O
InChIInChI=1S/C20H18Cl2FNO5/c1-10(25)18(26)9-13(24-19(27)20(28)29)6-11-2-4-14(16(22)7-11)15-8-12(21)3-5-17(15)23/h2-5,7-8,13,18,26H,6,9H2,1H3,(H,24,27)(H,28,29)
InChIKeyZTZBYLMVAMTFSD-UHFFFAOYSA-N
MW442.27 g/mol
LogP3.25
Rot. Bonds7

About 2-[[1-[3-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxy-5-oxohexan-2-yl]amino]-2-oxoacetic acid

2-[[1-[3-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxy-5-oxohexan-2-yl]amino]-2-oxoacetic acid (PubChem CID 166638700) has the molecular formula C20H18Cl2FNO5 and a molecular weight of 442.27 g/mol. Its IUPAC name is 2-[[1-[3-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxy-5-oxohexan-2-yl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[1-[3-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxy-5-oxohexan-2-yl]amino]-2-oxoacetic acid
PubChem CID166638700
Molecular FormulaC20H18Cl2FNO5
Molecular Weight442.27 g/mol
Exact Mass441.05
IUPAC Name2-[[1-[3-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxy-5-oxohexan-2-yl]amino]-2-oxoacetic acid
SMILESCC(=O)C(O)CC(Cc1ccc(-c2cc(Cl)ccc2F)c(Cl)c1)NC(=O)C(=O)O
InChIInChI=1S/C20H18Cl2FNO5/c1-10(25)18(26)9-13(24-19(27)20(28)29)6-11-2-4-14(16(22)7-11)15-8-12(21)3-5-17(15)23/h2-5,7-8,13,18,26H,6,9H2,1H3,(H,24,27)(H,28,29)
InChIKeyZTZBYLMVAMTFSD-UHFFFAOYSA-N
XLogP3.25
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.27
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxy-5-oxohexan-2-yl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[1-[3-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxy-5-oxohexan-2-yl]amino]-2-oxoacetic acid (CID 166638700) is 2-[[1-[3-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxy-5-oxohexan-2-yl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[1-[3-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxy-5-oxohexan-2-yl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[1-[3-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxy-5-oxohexan-2-yl]amino]-2-oxoacetic acid is CC(=O)C(O)CC(Cc1ccc(-c2cc(Cl)ccc2F)c(Cl)c1)NC(=O)C(=O)O.
What is the InChIKey of 2-[[1-[3-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxy-5-oxohexan-2-yl]amino]-2-oxoacetic acid?
The InChIKey is ZTZBYLMVAMTFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2FNO5/c1-10(25)18(26)9-13(24-19(27)20(28)29)6-11-2-4-14(16(22)7-11)15-8-12(21)3-5-17(15)23/h2-5,7-8,13,18,26H,6,9H2,1H3,(H,24,27)(H,28,29).
What are the key properties of 2-[[1-[3-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxy-5-oxohexan-2-yl]amino]-2-oxoacetic acid?
2-[[1-[3-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxy-5-oxohexan-2-yl]amino]-2-oxoacetic acid has a molecular weight of 442.27 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxy-5-oxohexan-2-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 166638700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).