3-(5,7-dimethoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde

C23H16O9 — CID 134251996

IUPAC3-(5,7-dimethoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde
SMILESCOc1cc(OC)c2cc(C(=O)c3cc4c(OC)cc(C=O)cc4oc3=O)c(=O)oc2c1
InChIInChI=1S/C23H16O9/c1-28-12-6-18(30-3)14-9-16(23(27)32-20(14)7-12)21(25)15-8-13-17(29-2)4-11(10-24)5-19(13)31-22(15)26/h4-10H,1-3H3
InChIKeyULVQYBJWWNPBFF-UHFFFAOYSA-N
MW436.37 g/mol
LogP2.97
Rot. Bonds6

About 3-(5,7-dimethoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde

3-(5,7-dimethoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde (PubChem CID 134251996) has the molecular formula C23H16O9 and a molecular weight of 436.37 g/mol. Its IUPAC name is 3-(5,7-dimethoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde.

Molecular Properties

Compound Name3-(5,7-dimethoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde
PubChem CID134251996
Molecular FormulaC23H16O9
Molecular Weight436.37 g/mol
Exact Mass436.08
IUPAC Name3-(5,7-dimethoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde
SMILESCOc1cc(OC)c2cc(C(=O)c3cc4c(OC)cc(C=O)cc4oc3=O)c(=O)oc2c1
InChIInChI=1S/C23H16O9/c1-28-12-6-18(30-3)14-9-16(23(27)32-20(14)7-12)21(25)15-8-13-17(29-2)4-11(10-24)5-19(13)31-22(15)26/h4-10H,1-3H3
InChIKeyULVQYBJWWNPBFF-UHFFFAOYSA-N
XLogP2.97
TPSA122.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(7-hydroxy-5-methoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde
CID 147848644
ethane;methyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate
CID 142605306
5,7-dimethoxy-N-(4-methylphenyl)-2-oxochromene-3-carboxamide
CID 11089072
5,7-dimethoxy-3-[(E)-3-methoxy-3-phenylprop-2-enoyl]chromen-2-one
CID 173186263
5,7-dimethoxy-3-(4-tetradecan-6-ylbenzoyl)chromen-2-one
CID 167410093
1-prop-2-enoyloxyethyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate
CID 158636953
N-[2-(diethylamino)ethyl]-5,7-dimethoxy-2-oxochromene-3-carbothioamide
CID 10570787
5,7-dimethoxy-3-phenylchromen-2-one
CID 10493138
5,7-dimethoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one
CID 73004920
3-bromo-4,5-dimethoxybenzaldehyde;3-bromo-4-hydroxy-5-methoxybenzaldehyde;1-bromo-2,3,5-trimethoxybenzene
CID 158403015
8-methoxy-6-oxobenzo[c]chromene-3-carbaldehyde
CID 14104558
ethane;3,4,5-trimethoxybenzaldehyde
CID 143400832

Frequently Asked Questions

What is the IUPAC name of 3-(5,7-dimethoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde?
The IUPAC name of 3-(5,7-dimethoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde (CID 134251996) is 3-(5,7-dimethoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde.
What is the SMILES notation for 3-(5,7-dimethoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde?
The canonical SMILES for 3-(5,7-dimethoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde is COc1cc(OC)c2cc(C(=O)c3cc4c(OC)cc(C=O)cc4oc3=O)c(=O)oc2c1.
What is the InChIKey of 3-(5,7-dimethoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde?
The InChIKey is ULVQYBJWWNPBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O9/c1-28-12-6-18(30-3)14-9-16(23(27)32-20(14)7-12)21(25)15-8-13-17(29-2)4-11(10-24)5-19(13)31-22(15)26/h4-10H,1-3H3.
What are the key properties of 3-(5,7-dimethoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde?
3-(5,7-dimethoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde has a molecular weight of 436.37 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-dimethoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde is sourced from PubChem (CID 134251996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).