4-chloro-7-(2-morpholin-4-ylethoxy)-6-phenylmethoxyquinoline-3-carbonitrile;ethane

C25H28ClN3O3 — CID 142143781

IUPAC4-chloro-7-(2-morpholin-4-ylethoxy)-6-phenylmethoxyquinoline-3-carbonitrile;ethane
SMILESCC.N#Cc1cnc2cc(OCCN3CCOCC3)c(OCc3ccccc3)cc2c1Cl
InChIInChI=1S/C23H22ClN3O3.C2H6/c24-23-18(14-25)15-26-20-13-22(29-11-8-27-6-9-28-10-7-27)21(12-19(20)23)30-16-17-4-2-1-3-5-17;1-2/h1-5,12-13,15H,6-11,16H2;1-2H3
InChIKeyAWDKSSMDNBEHAK-UHFFFAOYSA-N
MW453.97 g/mol
LogP5.08
Rot. Bonds7

About 4-chloro-7-(2-morpholin-4-ylethoxy)-6-phenylmethoxyquinoline-3-carbonitrile;ethane

4-chloro-7-(2-morpholin-4-ylethoxy)-6-phenylmethoxyquinoline-3-carbonitrile;ethane (PubChem CID 142143781) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is 4-chloro-7-(2-morpholin-4-ylethoxy)-6-phenylmethoxyquinoline-3-carbonitrile;ethane.

Molecular Properties

Compound Name4-chloro-7-(2-morpholin-4-ylethoxy)-6-phenylmethoxyquinoline-3-carbonitrile;ethane
PubChem CID142143781
Molecular FormulaC25H28ClN3O3
Molecular Weight453.97 g/mol
Exact Mass453.18
IUPAC Name4-chloro-7-(2-morpholin-4-ylethoxy)-6-phenylmethoxyquinoline-3-carbonitrile;ethane
SMILESCC.N#Cc1cnc2cc(OCCN3CCOCC3)c(OCc3ccccc3)cc2c1Cl
InChIInChI=1S/C23H22ClN3O3.C2H6/c24-23-18(14-25)15-26-20-13-22(29-11-8-27-6-9-28-10-7-27)21(12-19(20)23)30-16-17-4-2-1-3-5-17;1-2/h1-5,12-13,15H,6-11,16H2;1-2H3
InChIKeyAWDKSSMDNBEHAK-UHFFFAOYSA-N
XLogP5.08
TPSA67.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.97
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-(2-morpholin-4-ylethoxy)-6-phenylmethoxyquinoline-3-carbonitrile;ethane?
The IUPAC name of 4-chloro-7-(2-morpholin-4-ylethoxy)-6-phenylmethoxyquinoline-3-carbonitrile;ethane (CID 142143781) is 4-chloro-7-(2-morpholin-4-ylethoxy)-6-phenylmethoxyquinoline-3-carbonitrile;ethane.
What is the SMILES notation for 4-chloro-7-(2-morpholin-4-ylethoxy)-6-phenylmethoxyquinoline-3-carbonitrile;ethane?
The canonical SMILES for 4-chloro-7-(2-morpholin-4-ylethoxy)-6-phenylmethoxyquinoline-3-carbonitrile;ethane is CC.N#Cc1cnc2cc(OCCN3CCOCC3)c(OCc3ccccc3)cc2c1Cl.
What is the InChIKey of 4-chloro-7-(2-morpholin-4-ylethoxy)-6-phenylmethoxyquinoline-3-carbonitrile;ethane?
The InChIKey is AWDKSSMDNBEHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3.C2H6/c24-23-18(14-25)15-26-20-13-22(29-11-8-27-6-9-28-10-7-27)21(12-19(20)23)30-16-17-4-2-1-3-5-17;1-2/h1-5,12-13,15H,6-11,16H2;1-2H3.
What are the key properties of 4-chloro-7-(2-morpholin-4-ylethoxy)-6-phenylmethoxyquinoline-3-carbonitrile;ethane?
4-chloro-7-(2-morpholin-4-ylethoxy)-6-phenylmethoxyquinoline-3-carbonitrile;ethane has a molecular weight of 453.97 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-(2-morpholin-4-ylethoxy)-6-phenylmethoxyquinoline-3-carbonitrile;ethane is sourced from PubChem (CID 142143781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).