2-[[1-[3-chloro-4-(3-chlorophenyl)phenyl]-4-hydroxy-5-methoxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid

C20H19Cl2NO6 — CID 155903303

IUPAC2-[[1-[3-chloro-4-(3-chlorophenyl)phenyl]-4-hydroxy-5-methoxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid
SMILESCOC(=O)C(O)CC(Cc1ccc(-c2cccc(Cl)c2)c(Cl)c1)NC(=O)C(=O)O
InChIInChI=1S/C20H19Cl2NO6/c1-29-20(28)17(24)10-14(23-18(25)19(26)27)7-11-5-6-15(16(22)8-11)12-3-2-4-13(21)9-12/h2-6,8-9,14,17,24H,7,10H2,1H3,(H,23,25)(H,26,27)
InChIKeyYDUJJIGBDCBLEO-UHFFFAOYSA-N
MW440.28 g/mol
LogP2.70
Rot. Bonds7

About 2-[[1-[3-chloro-4-(3-chlorophenyl)phenyl]-4-hydroxy-5-methoxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid

2-[[1-[3-chloro-4-(3-chlorophenyl)phenyl]-4-hydroxy-5-methoxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid (PubChem CID 155903303) has the molecular formula C20H19Cl2NO6 and a molecular weight of 440.28 g/mol. Its IUPAC name is 2-[[1-[3-chloro-4-(3-chlorophenyl)phenyl]-4-hydroxy-5-methoxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[1-[3-chloro-4-(3-chlorophenyl)phenyl]-4-hydroxy-5-methoxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid
PubChem CID155903303
Molecular FormulaC20H19Cl2NO6
Molecular Weight440.28 g/mol
Exact Mass439.06
IUPAC Name2-[[1-[3-chloro-4-(3-chlorophenyl)phenyl]-4-hydroxy-5-methoxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid
SMILESCOC(=O)C(O)CC(Cc1ccc(-c2cccc(Cl)c2)c(Cl)c1)NC(=O)C(=O)O
InChIInChI=1S/C20H19Cl2NO6/c1-29-20(28)17(24)10-14(23-18(25)19(26)27)7-11-5-6-15(16(22)8-11)12-3-2-4-13(21)9-12/h2-6,8-9,14,17,24H,7,10H2,1H3,(H,23,25)(H,26,27)
InChIKeyYDUJJIGBDCBLEO-UHFFFAOYSA-N
XLogP2.70
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.28
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(3-chlorophenyl)phenyl]-4-hydroxy-5-methoxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[1-[3-chloro-4-(3-chlorophenyl)phenyl]-4-hydroxy-5-methoxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid (CID 155903303) is 2-[[1-[3-chloro-4-(3-chlorophenyl)phenyl]-4-hydroxy-5-methoxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[1-[3-chloro-4-(3-chlorophenyl)phenyl]-4-hydroxy-5-methoxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[1-[3-chloro-4-(3-chlorophenyl)phenyl]-4-hydroxy-5-methoxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid is COC(=O)C(O)CC(Cc1ccc(-c2cccc(Cl)c2)c(Cl)c1)NC(=O)C(=O)O.
What is the InChIKey of 2-[[1-[3-chloro-4-(3-chlorophenyl)phenyl]-4-hydroxy-5-methoxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid?
The InChIKey is YDUJJIGBDCBLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO6/c1-29-20(28)17(24)10-14(23-18(25)19(26)27)7-11-5-6-15(16(22)8-11)12-3-2-4-13(21)9-12/h2-6,8-9,14,17,24H,7,10H2,1H3,(H,23,25)(H,26,27).
What are the key properties of 2-[[1-[3-chloro-4-(3-chlorophenyl)phenyl]-4-hydroxy-5-methoxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid?
2-[[1-[3-chloro-4-(3-chlorophenyl)phenyl]-4-hydroxy-5-methoxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid has a molecular weight of 440.28 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-chloro-4-(3-chlorophenyl)phenyl]-4-hydroxy-5-methoxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 155903303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).