methyl 3,5-difluoro-4-(quinolin-8-ylcarbamoyl)benzoate

C18H12F2N2O3 — CID 135059188

IUPACmethyl 3,5-difluoro-4-(quinolin-8-ylcarbamoyl)benzoate
SMILESCOC(=O)c1cc(F)c(C(=O)Nc2cccc3cccnc23)c(F)c1
InChIInChI=1S/C18H12F2N2O3/c1-25-18(24)11-8-12(19)15(13(20)9-11)17(23)22-14-6-2-4-10-5-3-7-21-16(10)14/h2-9H,1H3,(H,22,23)
InChIKeyYNQOKLKCVXUVOX-UHFFFAOYSA-N
MW342.30 g/mol
LogP3.55
Rot. Bonds3

About methyl 3,5-difluoro-4-(quinolin-8-ylcarbamoyl)benzoate

methyl 3,5-difluoro-4-(quinolin-8-ylcarbamoyl)benzoate (PubChem CID 135059188) has the molecular formula C18H12F2N2O3 and a molecular weight of 342.30 g/mol. Its IUPAC name is methyl 3,5-difluoro-4-(quinolin-8-ylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 3,5-difluoro-4-(quinolin-8-ylcarbamoyl)benzoate
PubChem CID135059188
Molecular FormulaC18H12F2N2O3
Molecular Weight342.30 g/mol
Exact Mass342.08
IUPAC Namemethyl 3,5-difluoro-4-(quinolin-8-ylcarbamoyl)benzoate
SMILESCOC(=O)c1cc(F)c(C(=O)Nc2cccc3cccnc23)c(F)c1
InChIInChI=1S/C18H12F2N2O3/c1-25-18(24)11-8-12(19)15(13(20)9-11)17(23)22-14-6-2-4-10-5-3-7-21-16(10)14/h2-9H,1H3,(H,22,23)
InChIKeyYNQOKLKCVXUVOX-UHFFFAOYSA-N
XLogP3.55
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3,5-difluoro-4-(quinolin-8-ylcarbamoyl)benzoate?
The IUPAC name of methyl 3,5-difluoro-4-(quinolin-8-ylcarbamoyl)benzoate (CID 135059188) is methyl 3,5-difluoro-4-(quinolin-8-ylcarbamoyl)benzoate.
What is the SMILES notation for methyl 3,5-difluoro-4-(quinolin-8-ylcarbamoyl)benzoate?
The canonical SMILES for methyl 3,5-difluoro-4-(quinolin-8-ylcarbamoyl)benzoate is COC(=O)c1cc(F)c(C(=O)Nc2cccc3cccnc23)c(F)c1.
What is the InChIKey of methyl 3,5-difluoro-4-(quinolin-8-ylcarbamoyl)benzoate?
The InChIKey is YNQOKLKCVXUVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N2O3/c1-25-18(24)11-8-12(19)15(13(20)9-11)17(23)22-14-6-2-4-10-5-3-7-21-16(10)14/h2-9H,1H3,(H,22,23).
What are the key properties of methyl 3,5-difluoro-4-(quinolin-8-ylcarbamoyl)benzoate?
methyl 3,5-difluoro-4-(quinolin-8-ylcarbamoyl)benzoate has a molecular weight of 342.30 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-difluoro-4-(quinolin-8-ylcarbamoyl)benzoate is sourced from PubChem (CID 135059188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).