(4-chloro-3-cyano-7-methoxyquinolin-6-yl) 2,2-dimethylpropanoate

C16H15ClN2O3 — CID 141337524

IUPAC(4-chloro-3-cyano-7-methoxyquinolin-6-yl) 2,2-dimethylpropanoate
SMILESCOc1cc2ncc(C#N)c(Cl)c2cc1OC(=O)C(C)(C)C
InChIInChI=1S/C16H15ClN2O3/c1-16(2,3)15(20)22-13-5-10-11(6-12(13)21-4)19-8-9(7-18)14(10)17/h5-6,8H,1-4H3
InChIKeyGDEQTQMERPNRBX-UHFFFAOYSA-N
MW318.76 g/mol
LogP3.72
Rot. Bonds2

About (4-chloro-3-cyano-7-methoxyquinolin-6-yl) 2,2-dimethylpropanoate

(4-chloro-3-cyano-7-methoxyquinolin-6-yl) 2,2-dimethylpropanoate (PubChem CID 141337524) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is (4-chloro-3-cyano-7-methoxyquinolin-6-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(4-chloro-3-cyano-7-methoxyquinolin-6-yl) 2,2-dimethylpropanoate
PubChem CID141337524
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name(4-chloro-3-cyano-7-methoxyquinolin-6-yl) 2,2-dimethylpropanoate
SMILESCOc1cc2ncc(C#N)c(Cl)c2cc1OC(=O)C(C)(C)C
InChIInChI=1S/C16H15ClN2O3/c1-16(2,3)15(20)22-13-5-10-11(6-12(13)21-4)19-8-9(7-18)14(10)17/h5-6,8H,1-4H3
InChIKeyGDEQTQMERPNRBX-UHFFFAOYSA-N
XLogP3.72
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-chloro-3-cyano-7-methoxyquinolin-6-yl) 2,2-dimethylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

(4-chloro-3-cyano-7-methoxyquinolin-6-yl) acetate
CID 59164220
(4-chloro-7-methoxyquinazolin-6-yl) 2,2-dimethylpropanoate
CID 122446171
4-chloro-7-(4-chlorobutoxy)-6-methoxyquinoline-3-carbonitrile
CID 11727096
(4-chloro-3-cyano-7-hydroxyquinolin-6-yl) acetate
CID 136614427
4-chloro-6,7-diethoxyquinoline-3-carbonitrile
CID 10778872
4-chloro-7-(3-chloropropyl)-6-methoxyquinoline-3-carbonitrile
CID 141337550
4-(dimethylamino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 11666049
methyl 4-chloro-6,7-dimethoxyquinoline-3-carboxylate
CID 102614410
4-chloro-6,7-dihydroxyquinoline-3-carbonitrile
CID 135742179
(4-anilino-7-methoxyquinazolin-6-yl) 2,2-dimethylpropanoate
CID 134271543
1-chloro-6,7-dimethoxyisoquinoline-4-carbonitrile
CID 87574214
4-(2,3-dichloroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328902

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-cyano-7-methoxyquinolin-6-yl) 2,2-dimethylpropanoate?
The IUPAC name of (4-chloro-3-cyano-7-methoxyquinolin-6-yl) 2,2-dimethylpropanoate (CID 141337524) is (4-chloro-3-cyano-7-methoxyquinolin-6-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (4-chloro-3-cyano-7-methoxyquinolin-6-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (4-chloro-3-cyano-7-methoxyquinolin-6-yl) 2,2-dimethylpropanoate is COc1cc2ncc(C#N)c(Cl)c2cc1OC(=O)C(C)(C)C.
What is the InChIKey of (4-chloro-3-cyano-7-methoxyquinolin-6-yl) 2,2-dimethylpropanoate?
The InChIKey is GDEQTQMERPNRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-16(2,3)15(20)22-13-5-10-11(6-12(13)21-4)19-8-9(7-18)14(10)17/h5-6,8H,1-4H3.
What are the key properties of (4-chloro-3-cyano-7-methoxyquinolin-6-yl) 2,2-dimethylpropanoate?
(4-chloro-3-cyano-7-methoxyquinolin-6-yl) 2,2-dimethylpropanoate has a molecular weight of 318.76 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-cyano-7-methoxyquinolin-6-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 141337524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).