methyl 3-chloro-4-(4-cyanophenyl)quinoline-6-carboxylate

C18H11ClN2O2 — CID 67961949

IUPACmethyl 3-chloro-4-(4-cyanophenyl)quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2ncc(Cl)c(-c3ccc(C#N)cc3)c2c1
InChIInChI=1S/C18H11ClN2O2/c1-23-18(22)13-6-7-16-14(8-13)17(15(19)10-21-16)12-4-2-11(9-20)3-5-12/h2-8,10H,1H3
InChIKeyCMJZTNLDTPUXAR-UHFFFAOYSA-N
MW322.75 g/mol
LogP4.21
Rot. Bonds2

About methyl 3-chloro-4-(4-cyanophenyl)quinoline-6-carboxylate

methyl 3-chloro-4-(4-cyanophenyl)quinoline-6-carboxylate (PubChem CID 67961949) has the molecular formula C18H11ClN2O2 and a molecular weight of 322.75 g/mol. Its IUPAC name is methyl 3-chloro-4-(4-cyanophenyl)quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-4-(4-cyanophenyl)quinoline-6-carboxylate
PubChem CID67961949
Molecular FormulaC18H11ClN2O2
Molecular Weight322.75 g/mol
Exact Mass322.05
IUPAC Namemethyl 3-chloro-4-(4-cyanophenyl)quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2ncc(Cl)c(-c3ccc(C#N)cc3)c2c1
InChIInChI=1S/C18H11ClN2O2/c1-23-18(22)13-6-7-16-14(8-13)17(15(19)10-21-16)12-4-2-11(9-20)3-5-12/h2-8,10H,1H3
InChIKeyCMJZTNLDTPUXAR-UHFFFAOYSA-N
XLogP4.21
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-(4-cyanophenyl)quinoline-6-carboxylate?
The IUPAC name of methyl 3-chloro-4-(4-cyanophenyl)quinoline-6-carboxylate (CID 67961949) is methyl 3-chloro-4-(4-cyanophenyl)quinoline-6-carboxylate.
What is the SMILES notation for methyl 3-chloro-4-(4-cyanophenyl)quinoline-6-carboxylate?
The canonical SMILES for methyl 3-chloro-4-(4-cyanophenyl)quinoline-6-carboxylate is COC(=O)c1ccc2ncc(Cl)c(-c3ccc(C#N)cc3)c2c1.
What is the InChIKey of methyl 3-chloro-4-(4-cyanophenyl)quinoline-6-carboxylate?
The InChIKey is CMJZTNLDTPUXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN2O2/c1-23-18(22)13-6-7-16-14(8-13)17(15(19)10-21-16)12-4-2-11(9-20)3-5-12/h2-8,10H,1H3.
What are the key properties of methyl 3-chloro-4-(4-cyanophenyl)quinoline-6-carboxylate?
methyl 3-chloro-4-(4-cyanophenyl)quinoline-6-carboxylate has a molecular weight of 322.75 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-(4-cyanophenyl)quinoline-6-carboxylate is sourced from PubChem (CID 67961949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).