ethyl 6-(4-chlorophenyl)cinnoline-3-carboxylate

C17H13ClN2O2 — CID 21432743

IUPACethyl 6-(4-chlorophenyl)cinnoline-3-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3ccc(Cl)cc3)ccc2nn1
InChIInChI=1S/C17H13ClN2O2/c1-2-22-17(21)16-10-13-9-12(5-8-15(13)19-20-16)11-3-6-14(18)7-4-11/h3-10H,2H2,1H3
InChIKeyVQIHNEAKQMACIU-UHFFFAOYSA-N
MW312.76 g/mol
LogP4.13
Rot. Bonds3

About ethyl 6-(4-chlorophenyl)cinnoline-3-carboxylate

ethyl 6-(4-chlorophenyl)cinnoline-3-carboxylate (PubChem CID 21432743) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is ethyl 6-(4-chlorophenyl)cinnoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-chlorophenyl)cinnoline-3-carboxylate
PubChem CID21432743
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC Nameethyl 6-(4-chlorophenyl)cinnoline-3-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3ccc(Cl)cc3)ccc2nn1
InChIInChI=1S/C17H13ClN2O2/c1-2-22-17(21)16-10-13-9-12(5-8-15(13)19-20-16)11-3-6-14(18)7-4-11/h3-10H,2H2,1H3
InChIKeyVQIHNEAKQMACIU-UHFFFAOYSA-N
XLogP4.13
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-(4-chlorophenyl)-1,2-oxazole-3-carboxylate
CID 13035537
ethyl 6-chloro-4-phenylquinoline-2-carboxylate
CID 53355070
ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91673681
ethyl 6-chloro-5-fluoropyridine-2-carboxylate
CID 46311494
6-ethylcinnoline-3-carboxamide
CID 21432748
ethyl 4-[3,6-dichloro-5-(4-chlorophenyl)pyrazin-2-yl]benzoate
CID 131866480
ethyl 2-[5-(4-chlorophenyl)-2-ethylphenyl]-2-oxoacetate
CID 66691355
diethyl 3-(4-chlorophenyl)naphtho[2,3-f]quinoline-1,2-dicarboxylate
CID 139217700
ethyl 2-(4-chlorophenyl)-7-methylimidazo[1,2-a]imidazole-6-carboxylate
CID 103097484
ethyl 2-(4-chlorophenyl)-3-methylimidazole-4-carboxylate
CID 122476726
diethyl 2-(4-chlorophenyl)-4,6-dimethylpyridine-3,5-dicarboxylate
CID 122366670
ethyl 5-chloro-1-(4-chlorophenyl)pyrazole-3-carboxylate
CID 139926661

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-chlorophenyl)cinnoline-3-carboxylate?
The IUPAC name of ethyl 6-(4-chlorophenyl)cinnoline-3-carboxylate (CID 21432743) is ethyl 6-(4-chlorophenyl)cinnoline-3-carboxylate.
What is the SMILES notation for ethyl 6-(4-chlorophenyl)cinnoline-3-carboxylate?
The canonical SMILES for ethyl 6-(4-chlorophenyl)cinnoline-3-carboxylate is CCOC(=O)c1cc2cc(-c3ccc(Cl)cc3)ccc2nn1.
What is the InChIKey of ethyl 6-(4-chlorophenyl)cinnoline-3-carboxylate?
The InChIKey is VQIHNEAKQMACIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2/c1-2-22-17(21)16-10-13-9-12(5-8-15(13)19-20-16)11-3-6-14(18)7-4-11/h3-10H,2H2,1H3.
What are the key properties of ethyl 6-(4-chlorophenyl)cinnoline-3-carboxylate?
ethyl 6-(4-chlorophenyl)cinnoline-3-carboxylate has a molecular weight of 312.76 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-chlorophenyl)cinnoline-3-carboxylate is sourced from PubChem (CID 21432743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).