4-hydroxy-3-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]chromen-2-one

C25H15NO5 — CID 135638599

IUPAC4-hydroxy-3-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1ccc(/N=C/c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C25H15NO5/c27-23-18-6-2-4-8-22(18)31-25(29)20(23)14-26-17-11-9-15(10-12-17)19-13-16-5-1-3-7-21(16)30-24(19)28/h1-14,27H/b26-14+
InChIKeyQJSAQVDDRMYVPU-VULFUBBASA-N
MW409.40 g/mol
LogP5.02
Rot. Bonds3

About 4-hydroxy-3-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]chromen-2-one

4-hydroxy-3-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]chromen-2-one (PubChem CID 135638599) has the molecular formula C25H15NO5 and a molecular weight of 409.40 g/mol. Its IUPAC name is 4-hydroxy-3-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]chromen-2-one
PubChem CID135638599
Molecular FormulaC25H15NO5
Molecular Weight409.40 g/mol
Exact Mass409.10
IUPAC Name4-hydroxy-3-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1ccc(/N=C/c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C25H15NO5/c27-23-18-6-2-4-8-22(18)31-25(29)20(23)14-26-17-11-9-15(10-12-17)19-13-16-5-1-3-7-21(16)30-24(19)28/h1-14,27H/b26-14+
InChIKeyQJSAQVDDRMYVPU-VULFUBBASA-N
XLogP5.02
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.40
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]chromen-2-one (CID 135638599) is 4-hydroxy-3-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]chromen-2-one is O=c1oc2ccccc2cc1-c1ccc(/N=C/c2c(O)c3ccccc3oc2=O)cc1.
What is the InChIKey of 4-hydroxy-3-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]chromen-2-one?
The InChIKey is QJSAQVDDRMYVPU-VULFUBBASA-N. The full InChI is InChI=1S/C25H15NO5/c27-23-18-6-2-4-8-22(18)31-25(29)20(23)14-26-17-11-9-15(10-12-17)19-13-16-5-1-3-7-21(16)30-24(19)28/h1-14,27H/b26-14+.
What are the key properties of 4-hydroxy-3-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]chromen-2-one?
4-hydroxy-3-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]chromen-2-one has a molecular weight of 409.40 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]chromen-2-one is sourced from PubChem (CID 135638599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).