2-[8-chloro-6,7-difluoro-2-methoxy-4-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-5-yl]acetic acid

C21H18ClF2NO5S — CID 174626526

IUPAC2-[8-chloro-6,7-difluoro-2-methoxy-4-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-5-yl]acetic acid
SMILESCOc1nc2c(Cl)c(F)c(F)c(CC(=O)O)c2c(C)c1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H18ClF2NO5S/c1-10-13(8-11-4-6-12(7-5-11)31(3,28)29)21(30-2)25-20-16(10)14(9-15(26)27)18(23)19(24)17(20)22/h4-7H,8-9H2,1-3H3,(H,26,27)
InChIKeyWSDMSZPZMOJXNX-UHFFFAOYSA-N
MW469.89 g/mol
LogP4.10
Rot. Bonds6

About 2-[8-chloro-6,7-difluoro-2-methoxy-4-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-5-yl]acetic acid

2-[8-chloro-6,7-difluoro-2-methoxy-4-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-5-yl]acetic acid (PubChem CID 174626526) has the molecular formula C21H18ClF2NO5S and a molecular weight of 469.89 g/mol. Its IUPAC name is 2-[8-chloro-6,7-difluoro-2-methoxy-4-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[8-chloro-6,7-difluoro-2-methoxy-4-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-5-yl]acetic acid
PubChem CID174626526
Molecular FormulaC21H18ClF2NO5S
Molecular Weight469.89 g/mol
Exact Mass469.06
IUPAC Name2-[8-chloro-6,7-difluoro-2-methoxy-4-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-5-yl]acetic acid
SMILESCOc1nc2c(Cl)c(F)c(F)c(CC(=O)O)c2c(C)c1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H18ClF2NO5S/c1-10-13(8-11-4-6-12(7-5-11)31(3,28)29)21(30-2)25-20-16(10)14(9-15(26)27)18(23)19(24)17(20)22/h4-7H,8-9H2,1-3H3,(H,26,27)
InChIKeyWSDMSZPZMOJXNX-UHFFFAOYSA-N
XLogP4.10
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.89
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-6,7-difluoro-2-methoxy-4-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-5-yl]acetic acid?
The IUPAC name of 2-[8-chloro-6,7-difluoro-2-methoxy-4-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-5-yl]acetic acid (CID 174626526) is 2-[8-chloro-6,7-difluoro-2-methoxy-4-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-5-yl]acetic acid.
What is the SMILES notation for 2-[8-chloro-6,7-difluoro-2-methoxy-4-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-5-yl]acetic acid?
The canonical SMILES for 2-[8-chloro-6,7-difluoro-2-methoxy-4-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-5-yl]acetic acid is COc1nc2c(Cl)c(F)c(F)c(CC(=O)O)c2c(C)c1Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[8-chloro-6,7-difluoro-2-methoxy-4-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-5-yl]acetic acid?
The InChIKey is WSDMSZPZMOJXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2NO5S/c1-10-13(8-11-4-6-12(7-5-11)31(3,28)29)21(30-2)25-20-16(10)14(9-15(26)27)18(23)19(24)17(20)22/h4-7H,8-9H2,1-3H3,(H,26,27).
What are the key properties of 2-[8-chloro-6,7-difluoro-2-methoxy-4-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-5-yl]acetic acid?
2-[8-chloro-6,7-difluoro-2-methoxy-4-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-5-yl]acetic acid has a molecular weight of 469.89 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-6,7-difluoro-2-methoxy-4-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-5-yl]acetic acid is sourced from PubChem (CID 174626526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).