4-chloro-3-[5,7-difluoro-6-(methoxymethyl)-4-oxo-1H-quinolin-2-yl]benzonitrile

C18H11ClF2N2O2 — CID 164916750

IUPAC4-chloro-3-[5,7-difluoro-6-(methoxymethyl)-4-oxo-1H-quinolin-2-yl]benzonitrile
SMILESCOCc1c(F)cc2[nH]c(-c3cc(C#N)ccc3Cl)cc(=O)c2c1F
InChIInChI=1S/C18H11ClF2N2O2/c1-25-8-11-13(20)5-15-17(18(11)21)16(24)6-14(23-15)10-4-9(7-22)2-3-12(10)19/h2-6H,8H2,1H3,(H,23,24)
InChIKeyXAOPYEZQXCNHRY-UHFFFAOYSA-N
MW360.75 g/mol
LogP4.14
Rot. Bonds3

About 4-chloro-3-[5,7-difluoro-6-(methoxymethyl)-4-oxo-1H-quinolin-2-yl]benzonitrile

4-chloro-3-[5,7-difluoro-6-(methoxymethyl)-4-oxo-1H-quinolin-2-yl]benzonitrile (PubChem CID 164916750) has the molecular formula C18H11ClF2N2O2 and a molecular weight of 360.75 g/mol. Its IUPAC name is 4-chloro-3-[5,7-difluoro-6-(methoxymethyl)-4-oxo-1H-quinolin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-chloro-3-[5,7-difluoro-6-(methoxymethyl)-4-oxo-1H-quinolin-2-yl]benzonitrile
PubChem CID164916750
Molecular FormulaC18H11ClF2N2O2
Molecular Weight360.75 g/mol
Exact Mass360.05
IUPAC Name4-chloro-3-[5,7-difluoro-6-(methoxymethyl)-4-oxo-1H-quinolin-2-yl]benzonitrile
SMILESCOCc1c(F)cc2[nH]c(-c3cc(C#N)ccc3Cl)cc(=O)c2c1F
InChIInChI=1S/C18H11ClF2N2O2/c1-25-8-11-13(20)5-15-17(18(11)21)16(24)6-14(23-15)10-4-9(7-22)2-3-12(10)19/h2-6H,8H2,1H3,(H,23,24)
InChIKeyXAOPYEZQXCNHRY-UHFFFAOYSA-N
XLogP4.14
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.75
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-3-(5,6,7-trifluoro-4-oxo-1H-quinolin-2-yl)benzonitrile
CID 164916772
4-chloro-3-(5,7-difluoro-6-methyl-4-oxo-1H-quinolin-2-yl)benzonitrile
CID 164916746
4-chloro-3-[6-(3-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-2-yl]benzonitrile
CID 164916728
4-chloro-3-(5,7-difluoro-4-oxo-6-piperazin-1-yl-1H-quinolin-2-yl)benzonitrile
CID 164916800
4-chloro-3-(5,7-difluoro-6-morpholin-4-yl-4-oxo-1H-quinolin-2-yl)benzonitrile
CID 164916884
5-[2-(2-chloro-5-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-6-yl]-2,4-difluoro-N,N-dimethylbenzamide
CID 164916805
(3R)-1-[2-(2-chloro-5-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-6-yl]-N,N-dimethylpiperidine-3-carboxamide
CID 164916879
1-[2-(2-chloro-5-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-6-yl]-N,N-dimethylpiperidine-3-carboxamide
CID 174237792
3-(7-chloro-5-fluoro-4-oxo-1H-quinolin-2-yl)-4-methylsulfanylbenzonitrile
CID 169299375
3-[5,7-difluoro-6-(1-methylpyrazol-4-yl)-4-oxo-1H-quinolin-2-yl]-4-methylbenzonitrile
CID 169299363
3-(5,7-difluoro-4-oxo-1H-quinolin-2-yl)-4-(2-methylpropylsulfonyl)benzonitrile
CID 169299387
3,5-difluoro-4-(methoxymethyl)benzonitrile
CID 117279334

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5,7-difluoro-6-(methoxymethyl)-4-oxo-1H-quinolin-2-yl]benzonitrile?
The IUPAC name of 4-chloro-3-[5,7-difluoro-6-(methoxymethyl)-4-oxo-1H-quinolin-2-yl]benzonitrile (CID 164916750) is 4-chloro-3-[5,7-difluoro-6-(methoxymethyl)-4-oxo-1H-quinolin-2-yl]benzonitrile.
What is the SMILES notation for 4-chloro-3-[5,7-difluoro-6-(methoxymethyl)-4-oxo-1H-quinolin-2-yl]benzonitrile?
The canonical SMILES for 4-chloro-3-[5,7-difluoro-6-(methoxymethyl)-4-oxo-1H-quinolin-2-yl]benzonitrile is COCc1c(F)cc2[nH]c(-c3cc(C#N)ccc3Cl)cc(=O)c2c1F.
What is the InChIKey of 4-chloro-3-[5,7-difluoro-6-(methoxymethyl)-4-oxo-1H-quinolin-2-yl]benzonitrile?
The InChIKey is XAOPYEZQXCNHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF2N2O2/c1-25-8-11-13(20)5-15-17(18(11)21)16(24)6-14(23-15)10-4-9(7-22)2-3-12(10)19/h2-6H,8H2,1H3,(H,23,24).
What are the key properties of 4-chloro-3-[5,7-difluoro-6-(methoxymethyl)-4-oxo-1H-quinolin-2-yl]benzonitrile?
4-chloro-3-[5,7-difluoro-6-(methoxymethyl)-4-oxo-1H-quinolin-2-yl]benzonitrile has a molecular weight of 360.75 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5,7-difluoro-6-(methoxymethyl)-4-oxo-1H-quinolin-2-yl]benzonitrile is sourced from PubChem (CID 164916750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).