4-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]-7-methoxychromen-2-one

C19H14FN3O4 — CID 73053616

IUPAC4-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(-n3cc(COc4ccc(F)cc4)nn3)cc(=O)oc2c1
InChIInChI=1S/C19H14FN3O4/c1-25-15-6-7-16-17(9-19(24)27-18(16)8-15)23-10-13(21-22-23)11-26-14-4-2-12(20)3-5-14/h2-10H,11H2,1H3
InChIKeyNBPINMDINSNRAK-UHFFFAOYSA-N
MW367.34 g/mol
LogP3.10
Rot. Bonds5

About 4-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]-7-methoxychromen-2-one

4-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]-7-methoxychromen-2-one (PubChem CID 73053616) has the molecular formula C19H14FN3O4 and a molecular weight of 367.34 g/mol. Its IUPAC name is 4-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]-7-methoxychromen-2-one
PubChem CID73053616
Molecular FormulaC19H14FN3O4
Molecular Weight367.34 g/mol
Exact Mass367.10
IUPAC Name4-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(-n3cc(COc4ccc(F)cc4)nn3)cc(=O)oc2c1
InChIInChI=1S/C19H14FN3O4/c1-25-15-6-7-16-17(9-19(24)27-18(16)8-15)23-10-13(21-22-23)11-26-14-4-2-12(20)3-5-14/h2-10H,11H2,1H3
InChIKeyNBPINMDINSNRAK-UHFFFAOYSA-N
XLogP3.10
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 53.10
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 4-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]-7-methoxychromen-2-one?
The IUPAC name of 4-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]-7-methoxychromen-2-one (CID 73053616) is 4-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]-7-methoxychromen-2-one is COc1ccc2c(-n3cc(COc4ccc(F)cc4)nn3)cc(=O)oc2c1.
What is the InChIKey of 4-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]-7-methoxychromen-2-one?
The InChIKey is NBPINMDINSNRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O4/c1-25-15-6-7-16-17(9-19(24)27-18(16)8-15)23-10-13(21-22-23)11-26-14-4-2-12(20)3-5-14/h2-10H,11H2,1H3.
What are the key properties of 4-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]-7-methoxychromen-2-one?
4-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]-7-methoxychromen-2-one has a molecular weight of 367.34 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]-7-methoxychromen-2-one is sourced from PubChem (CID 73053616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).