(5,7-dibromoquinolin-8-yl) 7-methoxy-2-oxochromene-3-carboxylate

C20H11Br2NO5 — CID 5262445

IUPAC(5,7-dibromoquinolin-8-yl) 7-methoxy-2-oxochromene-3-carboxylate
SMILESCOc1ccc2cc(C(=O)Oc3c(Br)cc(Br)c4cccnc34)c(=O)oc2c1
InChIInChI=1S/C20H11Br2NO5/c1-26-11-5-4-10-7-13(19(24)27-16(10)8-11)20(25)28-18-15(22)9-14(21)12-3-2-6-23-17(12)18/h2-9H,1H3
InChIKeyQDPFGEXDZAVNDU-UHFFFAOYSA-N
MW505.12 g/mol
LogP5.09
Rot. Bonds3

About (5,7-dibromoquinolin-8-yl) 7-methoxy-2-oxochromene-3-carboxylate

(5,7-dibromoquinolin-8-yl) 7-methoxy-2-oxochromene-3-carboxylate (PubChem CID 5262445) has the molecular formula C20H11Br2NO5 and a molecular weight of 505.12 g/mol. Its IUPAC name is (5,7-dibromoquinolin-8-yl) 7-methoxy-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(5,7-dibromoquinolin-8-yl) 7-methoxy-2-oxochromene-3-carboxylate
PubChem CID5262445
Molecular FormulaC20H11Br2NO5
Molecular Weight505.12 g/mol
Exact Mass502.90
IUPAC Name(5,7-dibromoquinolin-8-yl) 7-methoxy-2-oxochromene-3-carboxylate
SMILESCOc1ccc2cc(C(=O)Oc3c(Br)cc(Br)c4cccnc34)c(=O)oc2c1
InChIInChI=1S/C20H11Br2NO5/c1-26-11-5-4-10-7-13(19(24)27-16(10)8-11)20(25)28-18-15(22)9-14(21)12-3-2-6-23-17(12)18/h2-9H,1H3
InChIKeyQDPFGEXDZAVNDU-UHFFFAOYSA-N
XLogP5.09
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.12
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5,7-dibromoquinolin-8-yl) 7-methoxy-2-oxochromene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,6-dimethylphenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 19207203
(2-chlorophenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 2990698
prop-2-ynyl 7-methoxy-2-oxochromene-3-carboxylate
CID 170900330
2-hydroxyethyl 7-methoxy-2-oxochromene-3-carboxylate
CID 11651849
(4-methoxycarbonylphenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 19207230
methyl 7-[(3-methoxyphenyl)methoxy]-2-oxochromene-3-carboxylate
CID 121297931
5,7-dibromo-8-methoxyquinoline
CID 10805403
7-methoxy-3-prop-1-en-2-ylchromen-2-one
CID 24787160
N-(4-bromophenyl)-7-methoxy-2-oxochromene-3-carboxamide
CID 5262383
(5,7-dibromoquinolin-8-yl) 4-methylthiadiazole-5-carboxylate
CID 50939883
7-methoxy-N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide
CID 5262259
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 2-oxochromene-3-carboxylate
CID 19186639

Frequently Asked Questions

What is the IUPAC name of (5,7-dibromoquinolin-8-yl) 7-methoxy-2-oxochromene-3-carboxylate?
The IUPAC name of (5,7-dibromoquinolin-8-yl) 7-methoxy-2-oxochromene-3-carboxylate (CID 5262445) is (5,7-dibromoquinolin-8-yl) 7-methoxy-2-oxochromene-3-carboxylate.
What is the SMILES notation for (5,7-dibromoquinolin-8-yl) 7-methoxy-2-oxochromene-3-carboxylate?
The canonical SMILES for (5,7-dibromoquinolin-8-yl) 7-methoxy-2-oxochromene-3-carboxylate is COc1ccc2cc(C(=O)Oc3c(Br)cc(Br)c4cccnc34)c(=O)oc2c1.
What is the InChIKey of (5,7-dibromoquinolin-8-yl) 7-methoxy-2-oxochromene-3-carboxylate?
The InChIKey is QDPFGEXDZAVNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Br2NO5/c1-26-11-5-4-10-7-13(19(24)27-16(10)8-11)20(25)28-18-15(22)9-14(21)12-3-2-6-23-17(12)18/h2-9H,1H3.
What are the key properties of (5,7-dibromoquinolin-8-yl) 7-methoxy-2-oxochromene-3-carboxylate?
(5,7-dibromoquinolin-8-yl) 7-methoxy-2-oxochromene-3-carboxylate has a molecular weight of 505.12 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dibromoquinolin-8-yl) 7-methoxy-2-oxochromene-3-carboxylate is sourced from PubChem (CID 5262445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).