7-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]triazol-4-yl]methoxy]chromen-2-one

C25H18ClN3O4 — CID 156580121

IUPAC7-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]triazol-4-yl]methoxy]chromen-2-one
SMILESO=c1ccc2ccc(OCc3cn(-c4ccc(OCc5ccc(Cl)cc5)cc4)nn3)cc2o1
InChIInChI=1S/C25H18ClN3O4/c26-19-5-1-17(2-6-19)15-31-22-10-7-21(8-11-22)29-14-20(27-28-29)16-32-23-9-3-18-4-12-25(30)33-24(18)13-23/h1-14H,15-16H2
InChIKeyVFMNPOISIASSPC-UHFFFAOYSA-N
MW459.89 g/mol
LogP5.19
Rot. Bonds7

About 7-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]triazol-4-yl]methoxy]chromen-2-one

7-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]triazol-4-yl]methoxy]chromen-2-one (PubChem CID 156580121) has the molecular formula C25H18ClN3O4 and a molecular weight of 459.89 g/mol. Its IUPAC name is 7-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]triazol-4-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name7-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]triazol-4-yl]methoxy]chromen-2-one
PubChem CID156580121
Molecular FormulaC25H18ClN3O4
Molecular Weight459.89 g/mol
Exact Mass459.10
IUPAC Name7-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]triazol-4-yl]methoxy]chromen-2-one
SMILESO=c1ccc2ccc(OCc3cn(-c4ccc(OCc5ccc(Cl)cc5)cc4)nn3)cc2o1
InChIInChI=1S/C25H18ClN3O4/c26-19-5-1-17(2-6-19)15-31-22-10-7-21(8-11-22)29-14-20(27-28-29)16-32-23-9-3-18-4-12-25(30)33-24(18)13-23/h1-14H,15-16H2
InChIKeyVFMNPOISIASSPC-UHFFFAOYSA-N
XLogP5.19
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.89
LogP ≤ 55.19
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-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]triazol-4-yl]methoxy]chromen-2-one?
The IUPAC name of 7-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]triazol-4-yl]methoxy]chromen-2-one (CID 156580121) is 7-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]triazol-4-yl]methoxy]chromen-2-one.
What is the SMILES notation for 7-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]triazol-4-yl]methoxy]chromen-2-one?
The canonical SMILES for 7-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]triazol-4-yl]methoxy]chromen-2-one is O=c1ccc2ccc(OCc3cn(-c4ccc(OCc5ccc(Cl)cc5)cc4)nn3)cc2o1.
What is the InChIKey of 7-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]triazol-4-yl]methoxy]chromen-2-one?
The InChIKey is VFMNPOISIASSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O4/c26-19-5-1-17(2-6-19)15-31-22-10-7-21(8-11-22)29-14-20(27-28-29)16-32-23-9-3-18-4-12-25(30)33-24(18)13-23/h1-14H,15-16H2.
What are the key properties of 7-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]triazol-4-yl]methoxy]chromen-2-one?
7-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]triazol-4-yl]methoxy]chromen-2-one has a molecular weight of 459.89 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]triazol-4-yl]methoxy]chromen-2-one is sourced from PubChem (CID 156580121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).