2-(4-phenyltriazol-1-yl)-2-propan-2-ylfuro[3,2-g]chromene-3,7-dione

C22H17N3O4 — CID 122183137

IUPAC2-(4-phenyltriazol-1-yl)-2-propan-2-ylfuro[3,2-g]chromene-3,7-dione
SMILESCC(C)C1(n2cc(-c3ccccc3)nn2)Oc2cc3oc(=O)ccc3cc2C1=O
InChIInChI=1S/C22H17N3O4/c1-13(2)22(25-12-17(23-24-25)14-6-4-3-5-7-14)21(27)16-10-15-8-9-20(26)28-18(15)11-19(16)29-22/h3-13H,1-2H3
InChIKeyLIHKWIVYZPVVLE-UHFFFAOYSA-N
MW387.40 g/mol
LogP3.64
Rot. Bonds3

About 2-(4-phenyltriazol-1-yl)-2-propan-2-ylfuro[3,2-g]chromene-3,7-dione

2-(4-phenyltriazol-1-yl)-2-propan-2-ylfuro[3,2-g]chromene-3,7-dione (PubChem CID 122183137) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is 2-(4-phenyltriazol-1-yl)-2-propan-2-ylfuro[3,2-g]chromene-3,7-dione.

Molecular Properties

Compound Name2-(4-phenyltriazol-1-yl)-2-propan-2-ylfuro[3,2-g]chromene-3,7-dione
PubChem CID122183137
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name2-(4-phenyltriazol-1-yl)-2-propan-2-ylfuro[3,2-g]chromene-3,7-dione
SMILESCC(C)C1(n2cc(-c3ccccc3)nn2)Oc2cc3oc(=O)ccc3cc2C1=O
InChIInChI=1S/C22H17N3O4/c1-13(2)22(25-12-17(23-24-25)14-6-4-3-5-7-14)21(27)16-10-15-8-9-20(26)28-18(15)11-19(16)29-22/h3-13H,1-2H3
InChIKeyLIHKWIVYZPVVLE-UHFFFAOYSA-N
XLogP3.64
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.64
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 2-(4-phenyltriazol-1-yl)-2-propan-2-ylfuro[3,2-g]chromene-3,7-dione?
The IUPAC name of 2-(4-phenyltriazol-1-yl)-2-propan-2-ylfuro[3,2-g]chromene-3,7-dione (CID 122183137) is 2-(4-phenyltriazol-1-yl)-2-propan-2-ylfuro[3,2-g]chromene-3,7-dione.
What is the SMILES notation for 2-(4-phenyltriazol-1-yl)-2-propan-2-ylfuro[3,2-g]chromene-3,7-dione?
The canonical SMILES for 2-(4-phenyltriazol-1-yl)-2-propan-2-ylfuro[3,2-g]chromene-3,7-dione is CC(C)C1(n2cc(-c3ccccc3)nn2)Oc2cc3oc(=O)ccc3cc2C1=O.
What is the InChIKey of 2-(4-phenyltriazol-1-yl)-2-propan-2-ylfuro[3,2-g]chromene-3,7-dione?
The InChIKey is LIHKWIVYZPVVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4/c1-13(2)22(25-12-17(23-24-25)14-6-4-3-5-7-14)21(27)16-10-15-8-9-20(26)28-18(15)11-19(16)29-22/h3-13H,1-2H3.
What are the key properties of 2-(4-phenyltriazol-1-yl)-2-propan-2-ylfuro[3,2-g]chromene-3,7-dione?
2-(4-phenyltriazol-1-yl)-2-propan-2-ylfuro[3,2-g]chromene-3,7-dione has a molecular weight of 387.40 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenyltriazol-1-yl)-2-propan-2-ylfuro[3,2-g]chromene-3,7-dione is sourced from PubChem (CID 122183137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).