2-[8-chloro-3-[(4-fluorophenyl)methyl]-4-propan-2-yloxyquinolin-5-yl]oxypropanoic acid

C22H21ClFNO4 — CID 69135918

IUPAC2-[8-chloro-3-[(4-fluorophenyl)methyl]-4-propan-2-yloxyquinolin-5-yl]oxypropanoic acid
SMILESCC(C)Oc1c(Cc2ccc(F)cc2)cnc2c(Cl)ccc(OC(C)C(=O)O)c12
InChIInChI=1S/C22H21ClFNO4/c1-12(2)28-21-15(10-14-4-6-16(24)7-5-14)11-25-20-17(23)8-9-18(19(20)21)29-13(3)22(26)27/h4-9,11-13H,10H2,1-3H3,(H,26,27)
InChIKeyPVHMLTBTSHSVAY-UHFFFAOYSA-N
MW417.86 g/mol
LogP5.26
Rot. Bonds7

About 2-[8-chloro-3-[(4-fluorophenyl)methyl]-4-propan-2-yloxyquinolin-5-yl]oxypropanoic acid

2-[8-chloro-3-[(4-fluorophenyl)methyl]-4-propan-2-yloxyquinolin-5-yl]oxypropanoic acid (PubChem CID 69135918) has the molecular formula C22H21ClFNO4 and a molecular weight of 417.86 g/mol. Its IUPAC name is 2-[8-chloro-3-[(4-fluorophenyl)methyl]-4-propan-2-yloxyquinolin-5-yl]oxypropanoic acid.

Molecular Properties

Compound Name2-[8-chloro-3-[(4-fluorophenyl)methyl]-4-propan-2-yloxyquinolin-5-yl]oxypropanoic acid
PubChem CID69135918
Molecular FormulaC22H21ClFNO4
Molecular Weight417.86 g/mol
Exact Mass417.11
IUPAC Name2-[8-chloro-3-[(4-fluorophenyl)methyl]-4-propan-2-yloxyquinolin-5-yl]oxypropanoic acid
SMILESCC(C)Oc1c(Cc2ccc(F)cc2)cnc2c(Cl)ccc(OC(C)C(=O)O)c12
InChIInChI=1S/C22H21ClFNO4/c1-12(2)28-21-15(10-14-4-6-16(24)7-5-14)11-25-20-17(23)8-9-18(19(20)21)29-13(3)22(26)27/h4-9,11-13H,10H2,1-3H3,(H,26,27)
InChIKeyPVHMLTBTSHSVAY-UHFFFAOYSA-N
XLogP5.26
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.86
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-3-[(4-fluorophenyl)methyl]-4-propan-2-yloxyquinolin-5-yl]oxypropanoic acid?
The IUPAC name of 2-[8-chloro-3-[(4-fluorophenyl)methyl]-4-propan-2-yloxyquinolin-5-yl]oxypropanoic acid (CID 69135918) is 2-[8-chloro-3-[(4-fluorophenyl)methyl]-4-propan-2-yloxyquinolin-5-yl]oxypropanoic acid.
What is the SMILES notation for 2-[8-chloro-3-[(4-fluorophenyl)methyl]-4-propan-2-yloxyquinolin-5-yl]oxypropanoic acid?
The canonical SMILES for 2-[8-chloro-3-[(4-fluorophenyl)methyl]-4-propan-2-yloxyquinolin-5-yl]oxypropanoic acid is CC(C)Oc1c(Cc2ccc(F)cc2)cnc2c(Cl)ccc(OC(C)C(=O)O)c12.
What is the InChIKey of 2-[8-chloro-3-[(4-fluorophenyl)methyl]-4-propan-2-yloxyquinolin-5-yl]oxypropanoic acid?
The InChIKey is PVHMLTBTSHSVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFNO4/c1-12(2)28-21-15(10-14-4-6-16(24)7-5-14)11-25-20-17(23)8-9-18(19(20)21)29-13(3)22(26)27/h4-9,11-13H,10H2,1-3H3,(H,26,27).
What are the key properties of 2-[8-chloro-3-[(4-fluorophenyl)methyl]-4-propan-2-yloxyquinolin-5-yl]oxypropanoic acid?
2-[8-chloro-3-[(4-fluorophenyl)methyl]-4-propan-2-yloxyquinolin-5-yl]oxypropanoic acid has a molecular weight of 417.86 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-3-[(4-fluorophenyl)methyl]-4-propan-2-yloxyquinolin-5-yl]oxypropanoic acid is sourced from PubChem (CID 69135918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).