ethyl 4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinoline-2-carboxylate

C25H21ClN2O2 — CID 126593682

IUPACethyl 4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinoline-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2Cl)c2c(C)c(-c3ccncc3)c(C)cc2n1
InChIInChI=1S/C25H21ClN2O2/c1-4-30-25(29)22-14-19(18-7-5-6-8-20(18)26)24-16(3)23(15(2)13-21(24)28-22)17-9-11-27-12-10-17/h5-14H,4H2,1-3H3
InChIKeyHTHLNNJLGNKAAG-UHFFFAOYSA-N
MW416.91 g/mol
LogP6.41
Rot. Bonds4

About ethyl 4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinoline-2-carboxylate

ethyl 4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinoline-2-carboxylate (PubChem CID 126593682) has the molecular formula C25H21ClN2O2 and a molecular weight of 416.91 g/mol. Its IUPAC name is ethyl 4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinoline-2-carboxylate
PubChem CID126593682
Molecular FormulaC25H21ClN2O2
Molecular Weight416.91 g/mol
Exact Mass416.13
IUPAC Nameethyl 4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinoline-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2Cl)c2c(C)c(-c3ccncc3)c(C)cc2n1
InChIInChI=1S/C25H21ClN2O2/c1-4-30-25(29)22-14-19(18-7-5-6-8-20(18)26)24-16(3)23(15(2)13-21(24)28-22)17-9-11-27-12-10-17/h5-14H,4H2,1-3H3
InChIKeyHTHLNNJLGNKAAG-UHFFFAOYSA-N
XLogP6.41
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.91
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinoline-2-carboxylate?
The IUPAC name of ethyl 4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinoline-2-carboxylate (CID 126593682) is ethyl 4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinoline-2-carboxylate.
What is the SMILES notation for ethyl 4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinoline-2-carboxylate?
The canonical SMILES for ethyl 4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinoline-2-carboxylate is CCOC(=O)c1cc(-c2ccccc2Cl)c2c(C)c(-c3ccncc3)c(C)cc2n1.
What is the InChIKey of ethyl 4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinoline-2-carboxylate?
The InChIKey is HTHLNNJLGNKAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O2/c1-4-30-25(29)22-14-19(18-7-5-6-8-20(18)26)24-16(3)23(15(2)13-21(24)28-22)17-9-11-27-12-10-17/h5-14H,4H2,1-3H3.
What are the key properties of ethyl 4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinoline-2-carboxylate?
ethyl 4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinoline-2-carboxylate has a molecular weight of 416.91 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinoline-2-carboxylate is sourced from PubChem (CID 126593682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).