2-[[7-(3-chloro-5-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid

C19H14ClFN2O6 — CID 118934605

IUPAC2-[[7-(3-chloro-5-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid
SMILESCn1c(=O)c(C(=O)NCC(=O)O)c(O)c2ccc(Oc3cc(F)cc(Cl)c3)cc21
InChIInChI=1S/C19H14ClFN2O6/c1-23-14-7-11(29-12-5-9(20)4-10(21)6-12)2-3-13(14)17(26)16(19(23)28)18(27)22-8-15(24)25/h2-7,26H,8H2,1H3,(H,22,27)(H,24,25)
InChIKeyANFPCNVWIASAJJ-UHFFFAOYSA-N
MW420.78 g/mol
LogP2.64
Rot. Bonds5

About 2-[[7-(3-chloro-5-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid

2-[[7-(3-chloro-5-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 118934605) has the molecular formula C19H14ClFN2O6 and a molecular weight of 420.78 g/mol. Its IUPAC name is 2-[[7-(3-chloro-5-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[7-(3-chloro-5-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid
PubChem CID118934605
Molecular FormulaC19H14ClFN2O6
Molecular Weight420.78 g/mol
Exact Mass420.05
IUPAC Name2-[[7-(3-chloro-5-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid
SMILESCn1c(=O)c(C(=O)NCC(=O)O)c(O)c2ccc(Oc3cc(F)cc(Cl)c3)cc21
InChIInChI=1S/C19H14ClFN2O6/c1-23-14-7-11(29-12-5-9(20)4-10(21)6-12)2-3-13(14)17(26)16(19(23)28)18(27)22-8-15(24)25/h2-7,26H,8H2,1H3,(H,22,27)(H,24,25)
InChIKeyANFPCNVWIASAJJ-UHFFFAOYSA-N
XLogP2.64
TPSA117.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.78
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(3-chloro-5-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[7-(3-chloro-5-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid (CID 118934605) is 2-[[7-(3-chloro-5-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[7-(3-chloro-5-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[7-(3-chloro-5-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid is Cn1c(=O)c(C(=O)NCC(=O)O)c(O)c2ccc(Oc3cc(F)cc(Cl)c3)cc21.
What is the InChIKey of 2-[[7-(3-chloro-5-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is ANFPCNVWIASAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN2O6/c1-23-14-7-11(29-12-5-9(20)4-10(21)6-12)2-3-13(14)17(26)16(19(23)28)18(27)22-8-15(24)25/h2-7,26H,8H2,1H3,(H,22,27)(H,24,25).
What are the key properties of 2-[[7-(3-chloro-5-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid?
2-[[7-(3-chloro-5-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 420.78 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(3-chloro-5-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 118934605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).