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

C20H18Cl2FNO6 — CID 155903304

IUPAC2-[[1-[3-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxy-5-methoxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid
SMILESCOC(=O)C(O)CC(Cc1ccc(-c2cc(Cl)ccc2F)c(Cl)c1)NC(=O)C(=O)O
InChIInChI=1S/C20H18Cl2FNO6/c1-30-20(29)17(25)9-12(24-18(26)19(27)28)6-10-2-4-13(15(22)7-10)14-8-11(21)3-5-16(14)23/h2-5,7-8,12,17,25H,6,9H2,1H3,(H,24,26)(H,27,28)
InChIKeyKFRQRKDNOVFUKC-UHFFFAOYSA-N
MW458.27 g/mol
LogP2.84
Rot. Bonds7

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

2-[[1-[3-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxy-5-methoxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid (PubChem CID 155903304) has the molecular formula C20H18Cl2FNO6 and a molecular weight of 458.27 g/mol. Its IUPAC name is 2-[[1-[3-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxy-5-methoxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[1-[3-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxy-5-methoxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid
PubChem CID155903304
Molecular FormulaC20H18Cl2FNO6
Molecular Weight458.27 g/mol
Exact Mass457.05
IUPAC Name2-[[1-[3-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxy-5-methoxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid
SMILESCOC(=O)C(O)CC(Cc1ccc(-c2cc(Cl)ccc2F)c(Cl)c1)NC(=O)C(=O)O
InChIInChI=1S/C20H18Cl2FNO6/c1-30-20(29)17(25)9-12(24-18(26)19(27)28)6-10-2-4-13(15(22)7-10)14-8-11(21)3-5-16(14)23/h2-5,7-8,12,17,25H,6,9H2,1H3,(H,24,26)(H,27,28)
InChIKeyKFRQRKDNOVFUKC-UHFFFAOYSA-N
XLogP2.84
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.27
LogP ≤ 52.84
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-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxy-5-methoxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[1-[3-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxy-5-methoxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid (CID 155903304) is 2-[[1-[3-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxy-5-methoxy-5-oxopentan-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-methoxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[1-[3-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxy-5-methoxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid is COC(=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-methoxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid?
The InChIKey is KFRQRKDNOVFUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2FNO6/c1-30-20(29)17(25)9-12(24-18(26)19(27)28)6-10-2-4-13(15(22)7-10)14-8-11(21)3-5-16(14)23/h2-5,7-8,12,17,25H,6,9H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 2-[[1-[3-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxy-5-methoxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid?
2-[[1-[3-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxy-5-methoxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid has a molecular weight of 458.27 g/mol, XLogP of 2.84, 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-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxy-5-methoxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 155903304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).