3-[7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-oxochromen-4-yl]-8-ethoxychromen-2-one

C29H21BrO8 — CID 95398900

IUPAC3-[7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-oxochromen-4-yl]-8-ethoxychromen-2-one
SMILESCCOc1cccc2cc(-c3cc(=O)oc4cc(OCc5cc(Br)cc6c5OCOC6)ccc34)c(=O)oc12
InChIInChI=1S/C29H21BrO8/c1-2-34-24-5-3-4-16-10-23(29(32)38-28(16)24)22-12-26(31)37-25-11-20(6-7-21(22)25)35-14-18-9-19(30)8-17-13-33-15-36-27(17)18/h3-12H,2,13-15H2,1H3
InChIKeyNSGFHKPDVHMVIV-UHFFFAOYSA-N
MW577.38 g/mol
LogP6.17
Rot. Bonds6

About 3-[7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-oxochromen-4-yl]-8-ethoxychromen-2-one

3-[7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-oxochromen-4-yl]-8-ethoxychromen-2-one (PubChem CID 95398900) has the molecular formula C29H21BrO8 and a molecular weight of 577.38 g/mol. Its IUPAC name is 3-[7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-oxochromen-4-yl]-8-ethoxychromen-2-one.

Molecular Properties

Compound Name3-[7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-oxochromen-4-yl]-8-ethoxychromen-2-one
PubChem CID95398900
Molecular FormulaC29H21BrO8
Molecular Weight577.38 g/mol
Exact Mass576.04
IUPAC Name3-[7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-oxochromen-4-yl]-8-ethoxychromen-2-one
SMILESCCOc1cccc2cc(-c3cc(=O)oc4cc(OCc5cc(Br)cc6c5OCOC6)ccc34)c(=O)oc12
InChIInChI=1S/C29H21BrO8/c1-2-34-24-5-3-4-16-10-23(29(32)38-28(16)24)22-12-26(31)37-25-11-20(6-7-21(22)25)35-14-18-9-19(30)8-17-13-33-15-36-27(17)18/h3-12H,2,13-15H2,1H3
InChIKeyNSGFHKPDVHMVIV-UHFFFAOYSA-N
XLogP6.17
TPSA97.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.38
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-(8-ethoxy-2-oxochromen-3-yl)-2-oxochromen-7-yl] 2-methylpropanoate
CID 18561631
3-(1,3-benzothiazol-2-yl)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]chromen-2-one
CID 95398905
[4-(8-methoxy-2-oxochromen-3-yl)-2-oxochromen-7-yl] 2-bromobenzoate
CID 95397722
7-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]-4-propan-2-ylchromen-2-one
CID 7700625
7-ethoxy-4-phenylchromen-2-one
CID 678937
7-[(7-methoxy-1-benzofuran-2-yl)methoxy]-4-methylchromen-2-one
CID 59603185
7-[(2,6-difluorophenyl)methoxy]-3-(7-methoxy-2-oxochromen-4-yl)chromen-2-one
CID 4967566
7-(naphthalen-1-ylmethoxy)-4-propylchromen-2-one
CID 7917681
7-(1,3-benzoxazol-2-ylmethoxy)-4-ethylchromen-2-one
CID 9354998
[2-oxo-4-(2-oxochromen-3-yl)chromen-7-yl] 2,2-dimethylpropanoate
CID 7198205
4-(7-ethoxy-1-benzofuran-2-yl)-6-ethylchromen-2-one
CID 908910
ethyl 1-[[4-(8-ethoxy-2-oxochromen-3-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylate
CID 110275897

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-oxochromen-4-yl]-8-ethoxychromen-2-one?
The IUPAC name of 3-[7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-oxochromen-4-yl]-8-ethoxychromen-2-one (CID 95398900) is 3-[7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-oxochromen-4-yl]-8-ethoxychromen-2-one.
What is the SMILES notation for 3-[7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-oxochromen-4-yl]-8-ethoxychromen-2-one?
The canonical SMILES for 3-[7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-oxochromen-4-yl]-8-ethoxychromen-2-one is CCOc1cccc2cc(-c3cc(=O)oc4cc(OCc5cc(Br)cc6c5OCOC6)ccc34)c(=O)oc12.
What is the InChIKey of 3-[7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-oxochromen-4-yl]-8-ethoxychromen-2-one?
The InChIKey is NSGFHKPDVHMVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BrO8/c1-2-34-24-5-3-4-16-10-23(29(32)38-28(16)24)22-12-26(31)37-25-11-20(6-7-21(22)25)35-14-18-9-19(30)8-17-13-33-15-36-27(17)18/h3-12H,2,13-15H2,1H3.
What are the key properties of 3-[7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-oxochromen-4-yl]-8-ethoxychromen-2-one?
3-[7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-oxochromen-4-yl]-8-ethoxychromen-2-one has a molecular weight of 577.38 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-oxochromen-4-yl]-8-ethoxychromen-2-one is sourced from PubChem (CID 95398900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).