6-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-oxo-1-propylquinoline-3-carboxylic acid

C20H17ClFNO4 — CID 56662787

IUPAC6-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-oxo-1-propylquinoline-3-carboxylic acid
SMILESCCCn1cc(C(=O)O)c(=O)c2c(O)c(Cc3cccc(Cl)c3F)ccc21
InChIInChI=1S/C20H17ClFNO4/c1-2-8-23-10-13(20(26)27)19(25)16-15(23)7-6-12(18(16)24)9-11-4-3-5-14(21)17(11)22/h3-7,10,24H,2,8-9H2,1H3,(H,26,27)
InChIKeyJBOQEZWINBEWGB-UHFFFAOYSA-N
MW389.81 g/mol
LogP4.20
Rot. Bonds5

About 6-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-oxo-1-propylquinoline-3-carboxylic acid

6-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-oxo-1-propylquinoline-3-carboxylic acid (PubChem CID 56662787) has the molecular formula C20H17ClFNO4 and a molecular weight of 389.81 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-oxo-1-propylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-oxo-1-propylquinoline-3-carboxylic acid
PubChem CID56662787
Molecular FormulaC20H17ClFNO4
Molecular Weight389.81 g/mol
Exact Mass389.08
IUPAC Name6-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-oxo-1-propylquinoline-3-carboxylic acid
SMILESCCCn1cc(C(=O)O)c(=O)c2c(O)c(Cc3cccc(Cl)c3F)ccc21
InChIInChI=1S/C20H17ClFNO4/c1-2-8-23-10-13(20(26)27)19(25)16-15(23)7-6-12(18(16)24)9-11-4-3-5-14(21)17(11)22/h3-7,10,24H,2,8-9H2,1H3,(H,26,27)
InChIKeyJBOQEZWINBEWGB-UHFFFAOYSA-N
XLogP4.20
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.81
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-oxo-1-propylquinoline-3-carboxylic acid?
The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-oxo-1-propylquinoline-3-carboxylic acid (CID 56662787) is 6-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-oxo-1-propylquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-oxo-1-propylquinoline-3-carboxylic acid?
The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-oxo-1-propylquinoline-3-carboxylic acid is CCCn1cc(C(=O)O)c(=O)c2c(O)c(Cc3cccc(Cl)c3F)ccc21.
What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-oxo-1-propylquinoline-3-carboxylic acid?
The InChIKey is JBOQEZWINBEWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO4/c1-2-8-23-10-13(20(26)27)19(25)16-15(23)7-6-12(18(16)24)9-11-4-3-5-14(21)17(11)22/h3-7,10,24H,2,8-9H2,1H3,(H,26,27).
What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-oxo-1-propylquinoline-3-carboxylic acid?
6-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-oxo-1-propylquinoline-3-carboxylic acid has a molecular weight of 389.81 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-oxo-1-propylquinoline-3-carboxylic acid is sourced from PubChem (CID 56662787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).