3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]isochromen-1-one

C17H13NO4 — CID 3677464

IUPAC3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]isochromen-1-one
SMILESCOc1ccc(/N=C/c2c(O)oc(=O)c3ccccc23)cc1
InChIInChI=1S/C17H13NO4/c1-21-12-8-6-11(7-9-12)18-10-15-13-4-2-3-5-14(13)16(19)22-17(15)20/h2-10,20H,1H3/b18-10+
InChIKeySSYRDWBRDOKKQS-VCHYOVAHSA-N
MW295.29 g/mol
LogP3.26
Rot. Bonds3

About 3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]isochromen-1-one

3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]isochromen-1-one (PubChem CID 3677464) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]isochromen-1-one.

Molecular Properties

Compound Name3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]isochromen-1-one
PubChem CID3677464
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]isochromen-1-one
SMILESCOc1ccc(/N=C/c2c(O)oc(=O)c3ccccc23)cc1
InChIInChI=1S/C17H13NO4/c1-21-12-8-6-11(7-9-12)18-10-15-13-4-2-3-5-14(13)16(19)22-17(15)20/h2-10,20H,1H3/b18-10+
InChIKeySSYRDWBRDOKKQS-VCHYOVAHSA-N
XLogP3.26
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]isochromen-1-one?
The IUPAC name of 3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]isochromen-1-one (CID 3677464) is 3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]isochromen-1-one.
What is the SMILES notation for 3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]isochromen-1-one?
The canonical SMILES for 3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]isochromen-1-one is COc1ccc(/N=C/c2c(O)oc(=O)c3ccccc23)cc1.
What is the InChIKey of 3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]isochromen-1-one?
The InChIKey is SSYRDWBRDOKKQS-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H13NO4/c1-21-12-8-6-11(7-9-12)18-10-15-13-4-2-3-5-14(13)16(19)22-17(15)20/h2-10,20H,1H3/b18-10+.
What are the key properties of 3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]isochromen-1-one?
3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]isochromen-1-one has a molecular weight of 295.29 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]isochromen-1-one is sourced from PubChem (CID 3677464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).