3-[(2,5-dimethoxyphenyl)iminomethyl]-4-hydroxychromen-2-one

C18H15NO5 — CID 135485031

IUPAC3-[(2,5-dimethoxyphenyl)iminomethyl]-4-hydroxychromen-2-one
SMILESCOc1ccc(OC)c(/N=C/c2c(O)c3ccccc3oc2=O)c1
InChIInChI=1S/C18H15NO5/c1-22-11-7-8-16(23-2)14(9-11)19-10-13-17(20)12-5-3-4-6-15(12)24-18(13)21/h3-10,20H,1-2H3/b19-10+
InChIKeyVAYSEXFMPFYOTL-VXLYETTFSA-N
MW325.32 g/mol
LogP3.27
Rot. Bonds4

About 3-[(2,5-dimethoxyphenyl)iminomethyl]-4-hydroxychromen-2-one

3-[(2,5-dimethoxyphenyl)iminomethyl]-4-hydroxychromen-2-one (PubChem CID 135485031) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is 3-[(2,5-dimethoxyphenyl)iminomethyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[(2,5-dimethoxyphenyl)iminomethyl]-4-hydroxychromen-2-one
PubChem CID135485031
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name3-[(2,5-dimethoxyphenyl)iminomethyl]-4-hydroxychromen-2-one
SMILESCOc1ccc(OC)c(/N=C/c2c(O)c3ccccc3oc2=O)c1
InChIInChI=1S/C18H15NO5/c1-22-11-7-8-16(23-2)14(9-11)19-10-13-17(20)12-5-3-4-6-15(12)24-18(13)21/h3-10,20H,1-2H3/b19-10+
InChIKeyVAYSEXFMPFYOTL-VXLYETTFSA-N
XLogP3.27
TPSA81.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.27
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 3-[(2,5-dimethoxyphenyl)iminomethyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[(2,5-dimethoxyphenyl)iminomethyl]-4-hydroxychromen-2-one (CID 135485031) is 3-[(2,5-dimethoxyphenyl)iminomethyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[(2,5-dimethoxyphenyl)iminomethyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[(2,5-dimethoxyphenyl)iminomethyl]-4-hydroxychromen-2-one is COc1ccc(OC)c(/N=C/c2c(O)c3ccccc3oc2=O)c1.
What is the InChIKey of 3-[(2,5-dimethoxyphenyl)iminomethyl]-4-hydroxychromen-2-one?
The InChIKey is VAYSEXFMPFYOTL-VXLYETTFSA-N. The full InChI is InChI=1S/C18H15NO5/c1-22-11-7-8-16(23-2)14(9-11)19-10-13-17(20)12-5-3-4-6-15(12)24-18(13)21/h3-10,20H,1-2H3/b19-10+.
What are the key properties of 3-[(2,5-dimethoxyphenyl)iminomethyl]-4-hydroxychromen-2-one?
3-[(2,5-dimethoxyphenyl)iminomethyl]-4-hydroxychromen-2-one has a molecular weight of 325.32 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethoxyphenyl)iminomethyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 135485031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).