2-[4-[(3-butyl-5-methylsulfanyl-4-oxoquinolin-1-yl)methyl]phenyl]benzoic acid

C28H27NO3S — CID 19608501

IUPAC2-[4-[(3-butyl-5-methylsulfanyl-4-oxoquinolin-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1cn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2cccc(SC)c2c1=O
InChIInChI=1S/C28H27NO3S/c1-3-4-8-21-18-29(24-11-7-12-25(33-2)26(24)27(21)30)17-19-13-15-20(16-14-19)22-9-5-6-10-23(22)28(31)32/h5-7,9-16,18H,3-4,8,17H2,1-2H3,(H,31,32)
InChIKeyLINAZBMTVNPHFX-UHFFFAOYSA-N
MW457.60 g/mol
LogP6.48
Rot. Bonds8

About 2-[4-[(3-butyl-5-methylsulfanyl-4-oxoquinolin-1-yl)methyl]phenyl]benzoic acid

2-[4-[(3-butyl-5-methylsulfanyl-4-oxoquinolin-1-yl)methyl]phenyl]benzoic acid (PubChem CID 19608501) has the molecular formula C28H27NO3S and a molecular weight of 457.60 g/mol. Its IUPAC name is 2-[4-[(3-butyl-5-methylsulfanyl-4-oxoquinolin-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(3-butyl-5-methylsulfanyl-4-oxoquinolin-1-yl)methyl]phenyl]benzoic acid
PubChem CID19608501
Molecular FormulaC28H27NO3S
Molecular Weight457.60 g/mol
Exact Mass457.17
IUPAC Name2-[4-[(3-butyl-5-methylsulfanyl-4-oxoquinolin-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1cn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2cccc(SC)c2c1=O
InChIInChI=1S/C28H27NO3S/c1-3-4-8-21-18-29(24-11-7-12-25(33-2)26(24)27(21)30)17-19-13-15-20(16-14-19)22-9-5-6-10-23(22)28(31)32/h5-7,9-16,18H,3-4,8,17H2,1-2H3,(H,31,32)
InChIKeyLINAZBMTVNPHFX-UHFFFAOYSA-N
XLogP6.48
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-butyl-5-methylsulfanyl-4-oxoquinolin-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(3-butyl-5-methylsulfanyl-4-oxoquinolin-1-yl)methyl]phenyl]benzoic acid (CID 19608501) is 2-[4-[(3-butyl-5-methylsulfanyl-4-oxoquinolin-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(3-butyl-5-methylsulfanyl-4-oxoquinolin-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(3-butyl-5-methylsulfanyl-4-oxoquinolin-1-yl)methyl]phenyl]benzoic acid is CCCCc1cn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2cccc(SC)c2c1=O.
What is the InChIKey of 2-[4-[(3-butyl-5-methylsulfanyl-4-oxoquinolin-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is LINAZBMTVNPHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO3S/c1-3-4-8-21-18-29(24-11-7-12-25(33-2)26(24)27(21)30)17-19-13-15-20(16-14-19)22-9-5-6-10-23(22)28(31)32/h5-7,9-16,18H,3-4,8,17H2,1-2H3,(H,31,32).
What are the key properties of 2-[4-[(3-butyl-5-methylsulfanyl-4-oxoquinolin-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(3-butyl-5-methylsulfanyl-4-oxoquinolin-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 457.60 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-butyl-5-methylsulfanyl-4-oxoquinolin-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 19608501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).