4-hydroxy-3-methoxy-5-[(2-oxochromen-6-yl)diazenyl]benzaldehyde

C17H12N2O5 — CID 136753931

IUPAC4-hydroxy-3-methoxy-5-[(2-oxochromen-6-yl)diazenyl]benzaldehyde
SMILESCOc1cc(C=O)cc(/N=N/c2ccc3oc(=O)ccc3c2)c1O
InChIInChI=1S/C17H12N2O5/c1-23-15-7-10(9-20)6-13(17(15)22)19-18-12-3-4-14-11(8-12)2-5-16(21)24-14/h2-9,22H,1H3/b19-18+
InChIKeyDZJXTHKUACEAQQ-VHEBQXMUSA-N
MW324.29 g/mol
LogP3.74
Rot. Bonds4

About 4-hydroxy-3-methoxy-5-[(2-oxochromen-6-yl)diazenyl]benzaldehyde

4-hydroxy-3-methoxy-5-[(2-oxochromen-6-yl)diazenyl]benzaldehyde (PubChem CID 136753931) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is 4-hydroxy-3-methoxy-5-[(2-oxochromen-6-yl)diazenyl]benzaldehyde.

Molecular Properties

Compound Name4-hydroxy-3-methoxy-5-[(2-oxochromen-6-yl)diazenyl]benzaldehyde
PubChem CID136753931
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name4-hydroxy-3-methoxy-5-[(2-oxochromen-6-yl)diazenyl]benzaldehyde
SMILESCOc1cc(C=O)cc(/N=N/c2ccc3oc(=O)ccc3c2)c1O
InChIInChI=1S/C17H12N2O5/c1-23-15-7-10(9-20)6-13(17(15)22)19-18-12-3-4-14-11(8-12)2-5-16(21)24-14/h2-9,22H,1H3/b19-18+
InChIKeyDZJXTHKUACEAQQ-VHEBQXMUSA-N
XLogP3.74
TPSA101.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methoxy-5-[(2-oxochromen-6-yl)diazenyl]benzaldehyde?
The IUPAC name of 4-hydroxy-3-methoxy-5-[(2-oxochromen-6-yl)diazenyl]benzaldehyde (CID 136753931) is 4-hydroxy-3-methoxy-5-[(2-oxochromen-6-yl)diazenyl]benzaldehyde.
What is the SMILES notation for 4-hydroxy-3-methoxy-5-[(2-oxochromen-6-yl)diazenyl]benzaldehyde?
The canonical SMILES for 4-hydroxy-3-methoxy-5-[(2-oxochromen-6-yl)diazenyl]benzaldehyde is COc1cc(C=O)cc(/N=N/c2ccc3oc(=O)ccc3c2)c1O.
What is the InChIKey of 4-hydroxy-3-methoxy-5-[(2-oxochromen-6-yl)diazenyl]benzaldehyde?
The InChIKey is DZJXTHKUACEAQQ-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H12N2O5/c1-23-15-7-10(9-20)6-13(17(15)22)19-18-12-3-4-14-11(8-12)2-5-16(21)24-14/h2-9,22H,1H3/b19-18+.
What are the key properties of 4-hydroxy-3-methoxy-5-[(2-oxochromen-6-yl)diazenyl]benzaldehyde?
4-hydroxy-3-methoxy-5-[(2-oxochromen-6-yl)diazenyl]benzaldehyde has a molecular weight of 324.29 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methoxy-5-[(2-oxochromen-6-yl)diazenyl]benzaldehyde is sourced from PubChem (CID 136753931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).