7-methoxy-3-[4-(4-methoxyphenyl)triazol-1-yl]chromen-2-one

C19H15N3O4 — CID 139202205

IUPAC7-methoxy-3-[4-(4-methoxyphenyl)triazol-1-yl]chromen-2-one
SMILESCOc1ccc(-c2cn(-c3cc4ccc(OC)cc4oc3=O)nn2)cc1
InChIInChI=1S/C19H15N3O4/c1-24-14-6-3-12(4-7-14)16-11-22(21-20-16)17-9-13-5-8-15(25-2)10-18(13)26-19(17)23/h3-11H,1-2H3
InChIKeyXRUSVAUZCITAFO-UHFFFAOYSA-N
MW349.35 g/mol
LogP3.06
Rot. Bonds4

About 7-methoxy-3-[4-(4-methoxyphenyl)triazol-1-yl]chromen-2-one

7-methoxy-3-[4-(4-methoxyphenyl)triazol-1-yl]chromen-2-one (PubChem CID 139202205) has the molecular formula C19H15N3O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is 7-methoxy-3-[4-(4-methoxyphenyl)triazol-1-yl]chromen-2-one.

Molecular Properties

Compound Name7-methoxy-3-[4-(4-methoxyphenyl)triazol-1-yl]chromen-2-one
PubChem CID139202205
Molecular FormulaC19H15N3O4
Molecular Weight349.35 g/mol
Exact Mass349.11
IUPAC Name7-methoxy-3-[4-(4-methoxyphenyl)triazol-1-yl]chromen-2-one
SMILESCOc1ccc(-c2cn(-c3cc4ccc(OC)cc4oc3=O)nn2)cc1
InChIInChI=1S/C19H15N3O4/c1-24-14-6-3-12(4-7-14)16-11-22(21-20-16)17-9-13-5-8-15(25-2)10-18(13)26-19(17)23/h3-11H,1-2H3
InChIKeyXRUSVAUZCITAFO-UHFFFAOYSA-N
XLogP3.06
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-[4-(4-methoxyphenyl)triazol-1-yl]chromen-2-one?
The IUPAC name of 7-methoxy-3-[4-(4-methoxyphenyl)triazol-1-yl]chromen-2-one (CID 139202205) is 7-methoxy-3-[4-(4-methoxyphenyl)triazol-1-yl]chromen-2-one.
What is the SMILES notation for 7-methoxy-3-[4-(4-methoxyphenyl)triazol-1-yl]chromen-2-one?
The canonical SMILES for 7-methoxy-3-[4-(4-methoxyphenyl)triazol-1-yl]chromen-2-one is COc1ccc(-c2cn(-c3cc4ccc(OC)cc4oc3=O)nn2)cc1.
What is the InChIKey of 7-methoxy-3-[4-(4-methoxyphenyl)triazol-1-yl]chromen-2-one?
The InChIKey is XRUSVAUZCITAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4/c1-24-14-6-3-12(4-7-14)16-11-22(21-20-16)17-9-13-5-8-15(25-2)10-18(13)26-19(17)23/h3-11H,1-2H3.
What are the key properties of 7-methoxy-3-[4-(4-methoxyphenyl)triazol-1-yl]chromen-2-one?
7-methoxy-3-[4-(4-methoxyphenyl)triazol-1-yl]chromen-2-one has a molecular weight of 349.35 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-[4-(4-methoxyphenyl)triazol-1-yl]chromen-2-one is sourced from PubChem (CID 139202205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).