(7-chloroquinoline-4-carbonyl) 6-methylquinoline-4-carboxylate

C21H13ClN2O3 — CID 87888584

IUPAC(7-chloroquinoline-4-carbonyl) 6-methylquinoline-4-carboxylate
SMILESCc1ccc2nccc(C(=O)OC(=O)c3ccnc4cc(Cl)ccc34)c2c1
InChIInChI=1S/C21H13ClN2O3/c1-12-2-5-18-17(10-12)16(7-8-23-18)21(26)27-20(25)15-6-9-24-19-11-13(22)3-4-14(15)19/h2-11H,1H3
InChIKeyBMKHYAVWFIRQQU-UHFFFAOYSA-N
MW376.80 g/mol
LogP4.74
Rot. Bonds2

About (7-chloroquinoline-4-carbonyl) 6-methylquinoline-4-carboxylate

(7-chloroquinoline-4-carbonyl) 6-methylquinoline-4-carboxylate (PubChem CID 87888584) has the molecular formula C21H13ClN2O3 and a molecular weight of 376.80 g/mol. Its IUPAC name is (7-chloroquinoline-4-carbonyl) 6-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name(7-chloroquinoline-4-carbonyl) 6-methylquinoline-4-carboxylate
PubChem CID87888584
Molecular FormulaC21H13ClN2O3
Molecular Weight376.80 g/mol
Exact Mass376.06
IUPAC Name(7-chloroquinoline-4-carbonyl) 6-methylquinoline-4-carboxylate
SMILESCc1ccc2nccc(C(=O)OC(=O)c3ccnc4cc(Cl)ccc34)c2c1
InChIInChI=1S/C21H13ClN2O3/c1-12-2-5-18-17(10-12)16(7-8-23-18)21(26)27-20(25)15-6-9-24-19-11-13(22)3-4-14(15)19/h2-11H,1H3
InChIKeyBMKHYAVWFIRQQU-UHFFFAOYSA-N
XLogP4.74
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-chloroquinoline-4-carbonyl) 6-methylquinoline-4-carboxylate?
The IUPAC name of (7-chloroquinoline-4-carbonyl) 6-methylquinoline-4-carboxylate (CID 87888584) is (7-chloroquinoline-4-carbonyl) 6-methylquinoline-4-carboxylate.
What is the SMILES notation for (7-chloroquinoline-4-carbonyl) 6-methylquinoline-4-carboxylate?
The canonical SMILES for (7-chloroquinoline-4-carbonyl) 6-methylquinoline-4-carboxylate is Cc1ccc2nccc(C(=O)OC(=O)c3ccnc4cc(Cl)ccc34)c2c1.
What is the InChIKey of (7-chloroquinoline-4-carbonyl) 6-methylquinoline-4-carboxylate?
The InChIKey is BMKHYAVWFIRQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN2O3/c1-12-2-5-18-17(10-12)16(7-8-23-18)21(26)27-20(25)15-6-9-24-19-11-13(22)3-4-14(15)19/h2-11H,1H3.
What are the key properties of (7-chloroquinoline-4-carbonyl) 6-methylquinoline-4-carboxylate?
(7-chloroquinoline-4-carbonyl) 6-methylquinoline-4-carboxylate has a molecular weight of 376.80 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloroquinoline-4-carbonyl) 6-methylquinoline-4-carboxylate is sourced from PubChem (CID 87888584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).