[4-(8-methoxy-2-oxochromen-3-yl)-2-oxochromen-7-yl] 2-bromobenzoate

C26H15BrO7 — CID 95397722

IUPAC[4-(8-methoxy-2-oxochromen-3-yl)-2-oxochromen-7-yl] 2-bromobenzoate
SMILESCOc1cccc2cc(-c3cc(=O)oc4cc(OC(=O)c5ccccc5Br)ccc34)c(=O)oc12
InChIInChI=1S/C26H15BrO7/c1-31-21-8-4-5-14-11-19(26(30)34-24(14)21)18-13-23(28)33-22-12-15(9-10-16(18)22)32-25(29)17-6-2-3-7-20(17)27/h2-13H,1H3
InChIKeyGHKKYOCTWWOAOS-UHFFFAOYSA-N
MW519.30 g/mol
LogP5.56
Rot. Bonds4

About [4-(8-methoxy-2-oxochromen-3-yl)-2-oxochromen-7-yl] 2-bromobenzoate

[4-(8-methoxy-2-oxochromen-3-yl)-2-oxochromen-7-yl] 2-bromobenzoate (PubChem CID 95397722) has the molecular formula C26H15BrO7 and a molecular weight of 519.30 g/mol. Its IUPAC name is [4-(8-methoxy-2-oxochromen-3-yl)-2-oxochromen-7-yl] 2-bromobenzoate.

Molecular Properties

Compound Name[4-(8-methoxy-2-oxochromen-3-yl)-2-oxochromen-7-yl] 2-bromobenzoate
PubChem CID95397722
Molecular FormulaC26H15BrO7
Molecular Weight519.30 g/mol
Exact Mass518.00
IUPAC Name[4-(8-methoxy-2-oxochromen-3-yl)-2-oxochromen-7-yl] 2-bromobenzoate
SMILESCOc1cccc2cc(-c3cc(=O)oc4cc(OC(=O)c5ccccc5Br)ccc34)c(=O)oc12
InChIInChI=1S/C26H15BrO7/c1-31-21-8-4-5-14-11-19(26(30)34-24(14)21)18-13-23(28)33-22-12-15(9-10-16(18)22)32-25(29)17-6-2-3-7-20(17)27/h2-13H,1H3
InChIKeyGHKKYOCTWWOAOS-UHFFFAOYSA-N
XLogP5.56
TPSA95.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.30
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl] 2-bromobenzoate
CID 44915965
[4-(6-bromo-2-oxochromen-3-yl)-2-oxochromen-7-yl] 4-methoxybenzoate
CID 95397661
[4-(8-ethoxy-2-oxochromen-3-yl)-2-oxochromen-7-yl] 2-methylpropanoate
CID 18561631
[2-oxo-4-(2-oxochromen-3-yl)chromen-7-yl] 2,2-dimethylpropanoate
CID 7198205
(4-fluorophenyl) 8-methoxy-2-oxochromene-3-carboxylate
CID 1264861
3-[7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-oxochromen-4-yl]-8-ethoxychromen-2-one
CID 95398900
[3-(4-chlorophenyl)-2-oxochromen-7-yl] 2-bromobenzoate
CID 44963584
(4-methyl-2-oxo-3-phenylchromen-7-yl) 2-methoxybenzoate
CID 44963548
[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] 2,6-dimethoxybenzoate
CID 44915621
[4-(7-methoxy-1-benzofuran-2-yl)-2-oxochromen-6-yl] propanoate
CID 7295507
8-methoxy-3-phenylchromen-2-one
CID 2195449
[3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate
CID 1181326

Frequently Asked Questions

What is the IUPAC name of [4-(8-methoxy-2-oxochromen-3-yl)-2-oxochromen-7-yl] 2-bromobenzoate?
The IUPAC name of [4-(8-methoxy-2-oxochromen-3-yl)-2-oxochromen-7-yl] 2-bromobenzoate (CID 95397722) is [4-(8-methoxy-2-oxochromen-3-yl)-2-oxochromen-7-yl] 2-bromobenzoate.
What is the SMILES notation for [4-(8-methoxy-2-oxochromen-3-yl)-2-oxochromen-7-yl] 2-bromobenzoate?
The canonical SMILES for [4-(8-methoxy-2-oxochromen-3-yl)-2-oxochromen-7-yl] 2-bromobenzoate is COc1cccc2cc(-c3cc(=O)oc4cc(OC(=O)c5ccccc5Br)ccc34)c(=O)oc12.
What is the InChIKey of [4-(8-methoxy-2-oxochromen-3-yl)-2-oxochromen-7-yl] 2-bromobenzoate?
The InChIKey is GHKKYOCTWWOAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15BrO7/c1-31-21-8-4-5-14-11-19(26(30)34-24(14)21)18-13-23(28)33-22-12-15(9-10-16(18)22)32-25(29)17-6-2-3-7-20(17)27/h2-13H,1H3.
What are the key properties of [4-(8-methoxy-2-oxochromen-3-yl)-2-oxochromen-7-yl] 2-bromobenzoate?
[4-(8-methoxy-2-oxochromen-3-yl)-2-oxochromen-7-yl] 2-bromobenzoate has a molecular weight of 519.30 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(8-methoxy-2-oxochromen-3-yl)-2-oxochromen-7-yl] 2-bromobenzoate is sourced from PubChem (CID 95397722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).