7-(diethylamino)-4-[[1-[(3-hydroxy-4-phenoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one

C29H28N4O5 — CID 177371572

IUPAC7-(diethylamino)-4-[[1-[(3-hydroxy-4-phenoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one
SMILESCCN(CC)c1ccc2c(OCc3cn(Cc4ccc(Oc5ccccc5)c(O)c4)nn3)cc(=O)oc2c1
InChIInChI=1S/C29H28N4O5/c1-3-32(4-2)22-11-12-24-27(16-29(35)38-28(24)15-22)36-19-21-18-33(31-30-21)17-20-10-13-26(25(34)14-20)37-23-8-6-5-7-9-23/h5-16,18,34H,3-4,17,19H2,1-2H3
InChIKeyRERKRALJKKAABY-UHFFFAOYSA-N
MW512.57 g/mol
LogP5.36
Rot. Bonds10

About 7-(diethylamino)-4-[[1-[(3-hydroxy-4-phenoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one

7-(diethylamino)-4-[[1-[(3-hydroxy-4-phenoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one (PubChem CID 177371572) has the molecular formula C29H28N4O5 and a molecular weight of 512.57 g/mol. Its IUPAC name is 7-(diethylamino)-4-[[1-[(3-hydroxy-4-phenoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-4-[[1-[(3-hydroxy-4-phenoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one
PubChem CID177371572
Molecular FormulaC29H28N4O5
Molecular Weight512.57 g/mol
Exact Mass512.21
IUPAC Name7-(diethylamino)-4-[[1-[(3-hydroxy-4-phenoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one
SMILESCCN(CC)c1ccc2c(OCc3cn(Cc4ccc(Oc5ccccc5)c(O)c4)nn3)cc(=O)oc2c1
InChIInChI=1S/C29H28N4O5/c1-3-32(4-2)22-11-12-24-27(16-29(35)38-28(24)15-22)36-19-21-18-33(31-30-21)17-20-10-13-26(25(34)14-20)37-23-8-6-5-7-9-23/h5-16,18,34H,3-4,17,19H2,1-2H3
InChIKeyRERKRALJKKAABY-UHFFFAOYSA-N
XLogP5.36
TPSA102.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.57
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(diethylamino)-4-[[1-[(3-hydroxy-4-phenoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one?
The IUPAC name of 7-(diethylamino)-4-[[1-[(3-hydroxy-4-phenoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one (CID 177371572) is 7-(diethylamino)-4-[[1-[(3-hydroxy-4-phenoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one.
What is the SMILES notation for 7-(diethylamino)-4-[[1-[(3-hydroxy-4-phenoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one?
The canonical SMILES for 7-(diethylamino)-4-[[1-[(3-hydroxy-4-phenoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one is CCN(CC)c1ccc2c(OCc3cn(Cc4ccc(Oc5ccccc5)c(O)c4)nn3)cc(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-4-[[1-[(3-hydroxy-4-phenoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one?
The InChIKey is RERKRALJKKAABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O5/c1-3-32(4-2)22-11-12-24-27(16-29(35)38-28(24)15-22)36-19-21-18-33(31-30-21)17-20-10-13-26(25(34)14-20)37-23-8-6-5-7-9-23/h5-16,18,34H,3-4,17,19H2,1-2H3.
What are the key properties of 7-(diethylamino)-4-[[1-[(3-hydroxy-4-phenoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one?
7-(diethylamino)-4-[[1-[(3-hydroxy-4-phenoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one has a molecular weight of 512.57 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-4-[[1-[(3-hydroxy-4-phenoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one is sourced from PubChem (CID 177371572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).