6-bromo-3-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)-8-methoxychromen-2-one

C21H12Br2O7 — CID 12002444

IUPAC6-bromo-3-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)-8-methoxychromen-2-one
SMILESCOc1cc(Br)cc2cc(C(=O)c3cc4cc(Br)cc(OC)c4oc3=O)c(=O)oc12
InChIInChI=1S/C21H12Br2O7/c1-27-15-7-11(22)3-9-5-13(20(25)29-18(9)15)17(24)14-6-10-4-12(23)8-16(28-2)19(10)30-21(14)26/h3-8H,1-2H3
InChIKeySEBFRGMOBWVZBI-UHFFFAOYSA-N
MW536.13 g/mol
LogP4.67
Rot. Bonds4

About 6-bromo-3-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)-8-methoxychromen-2-one

6-bromo-3-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)-8-methoxychromen-2-one (PubChem CID 12002444) has the molecular formula C21H12Br2O7 and a molecular weight of 536.13 g/mol. Its IUPAC name is 6-bromo-3-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)-8-methoxychromen-2-one.

Molecular Properties

Compound Name6-bromo-3-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)-8-methoxychromen-2-one
PubChem CID12002444
Molecular FormulaC21H12Br2O7
Molecular Weight536.13 g/mol
Exact Mass533.89
IUPAC Name6-bromo-3-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)-8-methoxychromen-2-one
SMILESCOc1cc(Br)cc2cc(C(=O)c3cc4cc(Br)cc(OC)c4oc3=O)c(=O)oc12
InChIInChI=1S/C21H12Br2O7/c1-27-15-7-11(22)3-9-5-13(20(25)29-18(9)15)17(24)14-6-10-4-12(23)8-16(28-2)19(10)30-21(14)26/h3-8H,1-2H3
InChIKeySEBFRGMOBWVZBI-UHFFFAOYSA-N
XLogP4.67
TPSA95.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.13
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-N-(2-hydroxyphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 1288481
N-benzhydryl-6-bromo-8-methoxy-2-oxochromene-3-carboxamide
CID 2200526
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-8-methoxy-2-oxochromene-3-carboxylate
CID 40840413
6-bromo-8-methoxy-2-oxo-N-(2-phenoxyphenyl)chromene-3-carboxamide
CID 1045606
6-bromo-8-methoxy-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one
CID 2223488
6-bromo-3-(4-fluorophenyl)-8-methoxychromen-2-one
CID 118723876
ethyl 3-[(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate
CID 3952088
6-bromo-3-(6-bromo-8-methoxy-2-oxothiochromene-3-carbonyl)-8-methoxythiochromen-2-one
CID 67007186
5-bromo-7-methoxy-2-nitro-1-benzofuran
CID 71444459
6-bromo-N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 1045615
6-bromo-8-ethoxy-3-(piperidine-1-carbonyl)chromen-2-one
CID 72715692
2-[2-[4-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 25252556

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)-8-methoxychromen-2-one?
The IUPAC name of 6-bromo-3-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)-8-methoxychromen-2-one (CID 12002444) is 6-bromo-3-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)-8-methoxychromen-2-one.
What is the SMILES notation for 6-bromo-3-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)-8-methoxychromen-2-one?
The canonical SMILES for 6-bromo-3-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)-8-methoxychromen-2-one is COc1cc(Br)cc2cc(C(=O)c3cc4cc(Br)cc(OC)c4oc3=O)c(=O)oc12.
What is the InChIKey of 6-bromo-3-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)-8-methoxychromen-2-one?
The InChIKey is SEBFRGMOBWVZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Br2O7/c1-27-15-7-11(22)3-9-5-13(20(25)29-18(9)15)17(24)14-6-10-4-12(23)8-16(28-2)19(10)30-21(14)26/h3-8H,1-2H3.
What are the key properties of 6-bromo-3-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)-8-methoxychromen-2-one?
6-bromo-3-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)-8-methoxychromen-2-one has a molecular weight of 536.13 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)-8-methoxychromen-2-one is sourced from PubChem (CID 12002444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).