ethyl 6-chloro-2-(diethylaminomethyl)-4-phenylquinoline-3-carboxylate

C23H25ClN2O2 — CID 14417747

IUPACethyl 6-chloro-2-(diethylaminomethyl)-4-phenylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(CN(CC)CC)nc2ccc(Cl)cc2c1-c1ccccc1
InChIInChI=1S/C23H25ClN2O2/c1-4-26(5-2)15-20-22(23(27)28-6-3)21(16-10-8-7-9-11-16)18-14-17(24)12-13-19(18)25-20/h7-14H,4-6,15H2,1-3H3
InChIKeyTYLAIYTXWCPBMX-UHFFFAOYSA-N
MW396.92 g/mol
LogP5.57
Rot. Bonds7

About ethyl 6-chloro-2-(diethylaminomethyl)-4-phenylquinoline-3-carboxylate

ethyl 6-chloro-2-(diethylaminomethyl)-4-phenylquinoline-3-carboxylate (PubChem CID 14417747) has the molecular formula C23H25ClN2O2 and a molecular weight of 396.92 g/mol. Its IUPAC name is ethyl 6-chloro-2-(diethylaminomethyl)-4-phenylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-2-(diethylaminomethyl)-4-phenylquinoline-3-carboxylate
PubChem CID14417747
Molecular FormulaC23H25ClN2O2
Molecular Weight396.92 g/mol
Exact Mass396.16
IUPAC Nameethyl 6-chloro-2-(diethylaminomethyl)-4-phenylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(CN(CC)CC)nc2ccc(Cl)cc2c1-c1ccccc1
InChIInChI=1S/C23H25ClN2O2/c1-4-26(5-2)15-20-22(23(27)28-6-3)21(16-10-8-7-9-11-16)18-14-17(24)12-13-19(18)25-20/h7-14H,4-6,15H2,1-3H3
InChIKeyTYLAIYTXWCPBMX-UHFFFAOYSA-N
XLogP5.57
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.92
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-2-(diethylaminomethyl)-4-phenylquinoline-3-carboxylate?
The IUPAC name of ethyl 6-chloro-2-(diethylaminomethyl)-4-phenylquinoline-3-carboxylate (CID 14417747) is ethyl 6-chloro-2-(diethylaminomethyl)-4-phenylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-2-(diethylaminomethyl)-4-phenylquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-2-(diethylaminomethyl)-4-phenylquinoline-3-carboxylate is CCOC(=O)c1c(CN(CC)CC)nc2ccc(Cl)cc2c1-c1ccccc1.
What is the InChIKey of ethyl 6-chloro-2-(diethylaminomethyl)-4-phenylquinoline-3-carboxylate?
The InChIKey is TYLAIYTXWCPBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O2/c1-4-26(5-2)15-20-22(23(27)28-6-3)21(16-10-8-7-9-11-16)18-14-17(24)12-13-19(18)25-20/h7-14H,4-6,15H2,1-3H3.
What are the key properties of ethyl 6-chloro-2-(diethylaminomethyl)-4-phenylquinoline-3-carboxylate?
ethyl 6-chloro-2-(diethylaminomethyl)-4-phenylquinoline-3-carboxylate has a molecular weight of 396.92 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-2-(diethylaminomethyl)-4-phenylquinoline-3-carboxylate is sourced from PubChem (CID 14417747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).