4-chloro-7-(4-chlorobutoxy)-6-methoxyquinoline-3-carbonitrile

C15H14Cl2N2O2 — CID 11727096

IUPAC4-chloro-7-(4-chlorobutoxy)-6-methoxyquinoline-3-carbonitrile
SMILESCOc1cc2c(Cl)c(C#N)cnc2cc1OCCCCCl
InChIInChI=1S/C15H14Cl2N2O2/c1-20-13-6-11-12(19-9-10(8-18)15(11)17)7-14(13)21-5-3-2-4-16/h6-7,9H,2-5H2,1H3
InChIKeyAFKXMNNFCNSZGI-UHFFFAOYSA-N
MW325.20 g/mol
LogP4.17
Rot. Bonds6

About 4-chloro-7-(4-chlorobutoxy)-6-methoxyquinoline-3-carbonitrile

4-chloro-7-(4-chlorobutoxy)-6-methoxyquinoline-3-carbonitrile (PubChem CID 11727096) has the molecular formula C15H14Cl2N2O2 and a molecular weight of 325.20 g/mol. Its IUPAC name is 4-chloro-7-(4-chlorobutoxy)-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-chloro-7-(4-chlorobutoxy)-6-methoxyquinoline-3-carbonitrile
PubChem CID11727096
Molecular FormulaC15H14Cl2N2O2
Molecular Weight325.20 g/mol
Exact Mass324.04
IUPAC Name4-chloro-7-(4-chlorobutoxy)-6-methoxyquinoline-3-carbonitrile
SMILESCOc1cc2c(Cl)c(C#N)cnc2cc1OCCCCCl
InChIInChI=1S/C15H14Cl2N2O2/c1-20-13-6-11-12(19-9-10(8-18)15(11)17)7-14(13)21-5-3-2-4-16/h6-7,9H,2-5H2,1H3
InChIKeyAFKXMNNFCNSZGI-UHFFFAOYSA-N
XLogP4.17
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.20
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-chloro-7-(3-chloropropyl)-6-methoxyquinoline-3-carbonitrile
CID 141337550
4-chloro-6,7-diethoxyquinoline-3-carbonitrile
CID 10778872
(4-chloro-3-cyano-7-methoxyquinolin-6-yl) acetate
CID 59164220
(4-chloro-3-cyano-7-methoxyquinolin-6-yl) 2,2-dimethylpropanoate
CID 141337524
4-chloro-7-(3-chloropropoxy)-6-methoxyquinoline-3-carbonitrile;7-(3-chloropropoxy)-6-methoxy-4-[4-(1,2-thiazol-3-yloxy)anilino]quinoline-3-carbonitrile;4-(1,2-thiazol-3-yloxy)aniline
CID 161107350
6-methoxy-4-methyl-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile
CID 69171695
4-chloro-7-(3-chloropropoxy)-6-methoxyquinazoline
CID 57447227
4-(dimethylamino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 11666049
7-(2-chloroethoxy)-4-(3-hydroxy-4-methylanilino)-6-methoxyquinoline-3-carbonitrile
CID 22466649
6-methoxy-4-methyl-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
CID 149186313
1-chloro-6,7-dimethoxyisoquinoline-4-carbonitrile
CID 87574214
4-(2-chloro-5-methoxyanilino)-6-methoxy-7-(2-methoxyethoxy)quinoline-3-carbonitrile
CID 23498091

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-(4-chlorobutoxy)-6-methoxyquinoline-3-carbonitrile?
The IUPAC name of 4-chloro-7-(4-chlorobutoxy)-6-methoxyquinoline-3-carbonitrile (CID 11727096) is 4-chloro-7-(4-chlorobutoxy)-6-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-chloro-7-(4-chlorobutoxy)-6-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-chloro-7-(4-chlorobutoxy)-6-methoxyquinoline-3-carbonitrile is COc1cc2c(Cl)c(C#N)cnc2cc1OCCCCCl.
What is the InChIKey of 4-chloro-7-(4-chlorobutoxy)-6-methoxyquinoline-3-carbonitrile?
The InChIKey is AFKXMNNFCNSZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O2/c1-20-13-6-11-12(19-9-10(8-18)15(11)17)7-14(13)21-5-3-2-4-16/h6-7,9H,2-5H2,1H3.
What are the key properties of 4-chloro-7-(4-chlorobutoxy)-6-methoxyquinoline-3-carbonitrile?
4-chloro-7-(4-chlorobutoxy)-6-methoxyquinoline-3-carbonitrile has a molecular weight of 325.20 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-(4-chlorobutoxy)-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 11727096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).