3-(7-hydroxy-5-methoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde

C22H14O9 — CID 147848644

IUPAC3-(7-hydroxy-5-methoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde
SMILESCOc1cc(O)cc2oc(=O)c(C(=O)c3cc4c(OC)cc(C=O)cc4oc3=O)cc12
InChIInChI=1S/C22H14O9/c1-28-16-3-10(9-23)4-18-12(16)7-14(21(26)30-18)20(25)15-8-13-17(29-2)5-11(24)6-19(13)31-22(15)27/h3-9,24H,1-2H3
InChIKeyHUJQPKHEIDQKEX-UHFFFAOYSA-N
MW422.35 g/mol
LogP2.67
Rot. Bonds5

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

3-(7-hydroxy-5-methoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde (PubChem CID 147848644) has the molecular formula C22H14O9 and a molecular weight of 422.35 g/mol. Its IUPAC name is 3-(7-hydroxy-5-methoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde.

Molecular Properties

Compound Name3-(7-hydroxy-5-methoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde
PubChem CID147848644
Molecular FormulaC22H14O9
Molecular Weight422.35 g/mol
Exact Mass422.06
IUPAC Name3-(7-hydroxy-5-methoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde
SMILESCOc1cc(O)cc2oc(=O)c(C(=O)c3cc4c(OC)cc(C=O)cc4oc3=O)cc12
InChIInChI=1S/C22H14O9/c1-28-16-3-10(9-23)4-18-12(16)7-14(21(26)30-18)20(25)15-8-13-17(29-2)5-11(24)6-19(13)31-22(15)27/h3-9,24H,1-2H3
InChIKeyHUJQPKHEIDQKEX-UHFFFAOYSA-N
XLogP2.67
TPSA133.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-(7-hydroxy-5-methoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5,7-dimethoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde
CID 134251996
ethane;3,4,5-trimethoxybenzaldehyde
CID 143400832
1,2-bis(5-methoxy-2-oxochromen-3-yl)ethane-1,2-dione
CID 87234772
ethyl 7-hydroxy-5-methyl-2-oxochromene-3-carboxylate
CID 23085530
3-(3,4-dihydroxybenzoyl)-5,7-dihydroxychromen-2-one
CID 90666180
ethane;methyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate
CID 142605306
4-iodo-3,5-dimethoxybenzaldehyde
CID 11300800
sodium 5-formyl-2-hydroxy-3-methoxybenzoate
CID 23721913
5,7-dimethoxy-3-[(E)-3-methoxy-3-phenylprop-2-enoyl]chromen-2-one
CID 173186263
3-fluoro-7-hydroxy-5-methoxy-4-methylchromen-2-one
CID 164597280
(4-formyl-2,6-dimethoxyphenyl) trifluoromethanesulfonate
CID 11045242
5,7-dimethoxy-N-(4-methylphenyl)-2-oxochromene-3-carboxamide
CID 11089072

Frequently Asked Questions

What is the IUPAC name of 3-(7-hydroxy-5-methoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde?
The IUPAC name of 3-(7-hydroxy-5-methoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde (CID 147848644) is 3-(7-hydroxy-5-methoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde.
What is the SMILES notation for 3-(7-hydroxy-5-methoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde?
The canonical SMILES for 3-(7-hydroxy-5-methoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde is COc1cc(O)cc2oc(=O)c(C(=O)c3cc4c(OC)cc(C=O)cc4oc3=O)cc12.
What is the InChIKey of 3-(7-hydroxy-5-methoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde?
The InChIKey is HUJQPKHEIDQKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O9/c1-28-16-3-10(9-23)4-18-12(16)7-14(21(26)30-18)20(25)15-8-13-17(29-2)5-11(24)6-19(13)31-22(15)27/h3-9,24H,1-2H3.
What are the key properties of 3-(7-hydroxy-5-methoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde?
3-(7-hydroxy-5-methoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde has a molecular weight of 422.35 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-hydroxy-5-methoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde is sourced from PubChem (CID 147848644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).