ethyl 6-chloro-4-[(2-chlorophenyl)methyl]-2-cyclopropylquinoline-3-carboxylate

C22H19Cl2NO2 — CID 86682929

IUPACethyl 6-chloro-4-[(2-chlorophenyl)methyl]-2-cyclopropylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)nc2ccc(Cl)cc2c1Cc1ccccc1Cl
InChIInChI=1S/C22H19Cl2NO2/c1-2-27-22(26)20-17(11-14-5-3-4-6-18(14)24)16-12-15(23)9-10-19(16)25-21(20)13-7-8-13/h3-6,9-10,12-13H,2,7-8,11H2,1H3
InChIKeyPGIRZJFCORIYKZ-UHFFFAOYSA-N
MW400.31 g/mol
LogP6.19
Rot. Bonds5

About ethyl 6-chloro-4-[(2-chlorophenyl)methyl]-2-cyclopropylquinoline-3-carboxylate

ethyl 6-chloro-4-[(2-chlorophenyl)methyl]-2-cyclopropylquinoline-3-carboxylate (PubChem CID 86682929) has the molecular formula C22H19Cl2NO2 and a molecular weight of 400.31 g/mol. Its IUPAC name is ethyl 6-chloro-4-[(2-chlorophenyl)methyl]-2-cyclopropylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-[(2-chlorophenyl)methyl]-2-cyclopropylquinoline-3-carboxylate
PubChem CID86682929
Molecular FormulaC22H19Cl2NO2
Molecular Weight400.31 g/mol
Exact Mass399.08
IUPAC Nameethyl 6-chloro-4-[(2-chlorophenyl)methyl]-2-cyclopropylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)nc2ccc(Cl)cc2c1Cc1ccccc1Cl
InChIInChI=1S/C22H19Cl2NO2/c1-2-27-22(26)20-17(11-14-5-3-4-6-18(14)24)16-12-15(23)9-10-19(16)25-21(20)13-7-8-13/h3-6,9-10,12-13H,2,7-8,11H2,1H3
InChIKeyPGIRZJFCORIYKZ-UHFFFAOYSA-N
XLogP6.19
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.31
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-[(2-chlorophenyl)methyl]-2-cyclopropylquinoline-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-[(2-chlorophenyl)methyl]-2-cyclopropylquinoline-3-carboxylate (CID 86682929) is ethyl 6-chloro-4-[(2-chlorophenyl)methyl]-2-cyclopropylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-[(2-chlorophenyl)methyl]-2-cyclopropylquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-[(2-chlorophenyl)methyl]-2-cyclopropylquinoline-3-carboxylate is CCOC(=O)c1c(C2CC2)nc2ccc(Cl)cc2c1Cc1ccccc1Cl.
What is the InChIKey of ethyl 6-chloro-4-[(2-chlorophenyl)methyl]-2-cyclopropylquinoline-3-carboxylate?
The InChIKey is PGIRZJFCORIYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2NO2/c1-2-27-22(26)20-17(11-14-5-3-4-6-18(14)24)16-12-15(23)9-10-19(16)25-21(20)13-7-8-13/h3-6,9-10,12-13H,2,7-8,11H2,1H3.
What are the key properties of ethyl 6-chloro-4-[(2-chlorophenyl)methyl]-2-cyclopropylquinoline-3-carboxylate?
ethyl 6-chloro-4-[(2-chlorophenyl)methyl]-2-cyclopropylquinoline-3-carboxylate has a molecular weight of 400.31 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-[(2-chlorophenyl)methyl]-2-cyclopropylquinoline-3-carboxylate is sourced from PubChem (CID 86682929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).