1,2-bis(5-methoxy-2-oxochromen-3-yl)ethane-1,2-dione

C22H14O8 — CID 87234772

IUPAC1,2-bis(5-methoxy-2-oxochromen-3-yl)ethane-1,2-dione
SMILESCOc1cccc2oc(=O)c(C(=O)C(=O)c3cc4c(OC)cccc4oc3=O)cc12
InChIInChI=1S/C22H14O8/c1-27-15-5-3-7-17-11(15)9-13(21(25)29-17)19(23)20(24)14-10-12-16(28-2)6-4-8-18(12)30-22(14)26/h3-10H,1-2H3
InChIKeyDSOJWCJWRRQLSI-UHFFFAOYSA-N
MW406.35 g/mol
LogP2.98
Rot. Bonds5

About 1,2-bis(5-methoxy-2-oxochromen-3-yl)ethane-1,2-dione

1,2-bis(5-methoxy-2-oxochromen-3-yl)ethane-1,2-dione (PubChem CID 87234772) has the molecular formula C22H14O8 and a molecular weight of 406.35 g/mol. Its IUPAC name is 1,2-bis(5-methoxy-2-oxochromen-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis(5-methoxy-2-oxochromen-3-yl)ethane-1,2-dione
PubChem CID87234772
Molecular FormulaC22H14O8
Molecular Weight406.35 g/mol
Exact Mass406.07
IUPAC Name1,2-bis(5-methoxy-2-oxochromen-3-yl)ethane-1,2-dione
SMILESCOc1cccc2oc(=O)c(C(=O)C(=O)c3cc4c(OC)cccc4oc3=O)cc12
InChIInChI=1S/C22H14O8/c1-27-15-5-3-7-17-11(15)9-13(21(25)29-17)19(23)20(24)14-10-12-16(28-2)6-4-8-18(12)30-22(14)26/h3-10H,1-2H3
InChIKeyDSOJWCJWRRQLSI-UHFFFAOYSA-N
XLogP2.98
TPSA113.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-chloro-5-methoxychromen-2-one
CID 165356903
1-(4-methoxy-1-benzofuran-2-yl)ethanone
CID 3042306
5-methoxy-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-oxochromene-3-carboxamide
CID 87235008
3,4,5-trimethoxychromen-2-one
CID 19930053
methyl 5-fluoro-2-oxochromene-3-carboxylate
CID 166609254
2-(3,5-dimethoxy-2-oxochromen-4-yl)acetic acid
CID 174954482
5-hydroxy-2-oxochromene-3-carboxylic acid
CID 91664855
1-(4-methoxy-1-benzofuran-2-yl)-2-methylsulfinylethanone
CID 53233010
1-amino-3-[(4-methoxy-1-benzofuran-2-yl)amino]urea
CID 22729241
5-methoxy-N-phenyl-2-phenyliminochromene-3-carboxamide
CID 132514215
2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]benzo[f]chromen-3-one
CID 19132811
5-methoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one
CID 91398577

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(5-methoxy-2-oxochromen-3-yl)ethane-1,2-dione?
The IUPAC name of 1,2-bis(5-methoxy-2-oxochromen-3-yl)ethane-1,2-dione (CID 87234772) is 1,2-bis(5-methoxy-2-oxochromen-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1,2-bis(5-methoxy-2-oxochromen-3-yl)ethane-1,2-dione?
The canonical SMILES for 1,2-bis(5-methoxy-2-oxochromen-3-yl)ethane-1,2-dione is COc1cccc2oc(=O)c(C(=O)C(=O)c3cc4c(OC)cccc4oc3=O)cc12.
What is the InChIKey of 1,2-bis(5-methoxy-2-oxochromen-3-yl)ethane-1,2-dione?
The InChIKey is DSOJWCJWRRQLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O8/c1-27-15-5-3-7-17-11(15)9-13(21(25)29-17)19(23)20(24)14-10-12-16(28-2)6-4-8-18(12)30-22(14)26/h3-10H,1-2H3.
What are the key properties of 1,2-bis(5-methoxy-2-oxochromen-3-yl)ethane-1,2-dione?
1,2-bis(5-methoxy-2-oxochromen-3-yl)ethane-1,2-dione has a molecular weight of 406.35 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(5-methoxy-2-oxochromen-3-yl)ethane-1,2-dione is sourced from PubChem (CID 87234772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).