3-ethyl-7-[2-hydroxy-3-[4-[(4-methylphenoxy)methyl]triazol-1-yl]propoxy]-4-methylchromen-2-one

C25H27N3O5 — CID 139224060

IUPAC3-ethyl-7-[2-hydroxy-3-[4-[(4-methylphenoxy)methyl]triazol-1-yl]propoxy]-4-methylchromen-2-one
SMILESCCc1c(C)c2ccc(OCC(O)Cn3cc(COc4ccc(C)cc4)nn3)cc2oc1=O
InChIInChI=1S/C25H27N3O5/c1-4-22-17(3)23-10-9-21(11-24(23)33-25(22)30)32-15-19(29)13-28-12-18(26-27-28)14-31-20-7-5-16(2)6-8-20/h5-12,19,29H,4,13-15H2,1-3H3
InChIKeyYFEGVNQGDLHQKO-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.58
Rot. Bonds9

About 3-ethyl-7-[2-hydroxy-3-[4-[(4-methylphenoxy)methyl]triazol-1-yl]propoxy]-4-methylchromen-2-one

3-ethyl-7-[2-hydroxy-3-[4-[(4-methylphenoxy)methyl]triazol-1-yl]propoxy]-4-methylchromen-2-one (PubChem CID 139224060) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 3-ethyl-7-[2-hydroxy-3-[4-[(4-methylphenoxy)methyl]triazol-1-yl]propoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name3-ethyl-7-[2-hydroxy-3-[4-[(4-methylphenoxy)methyl]triazol-1-yl]propoxy]-4-methylchromen-2-one
PubChem CID139224060
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name3-ethyl-7-[2-hydroxy-3-[4-[(4-methylphenoxy)methyl]triazol-1-yl]propoxy]-4-methylchromen-2-one
SMILESCCc1c(C)c2ccc(OCC(O)Cn3cc(COc4ccc(C)cc4)nn3)cc2oc1=O
InChIInChI=1S/C25H27N3O5/c1-4-22-17(3)23-10-9-21(11-24(23)33-25(22)30)32-15-19(29)13-28-12-18(26-27-28)14-31-20-7-5-16(2)6-8-20/h5-12,19,29H,4,13-15H2,1-3H3
InChIKeyYFEGVNQGDLHQKO-UHFFFAOYSA-N
XLogP3.58
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-4-methyl-7-(2-methylpropoxy)chromen-2-one
CID 4081676
7-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]-3-benzyl-4-methylchromen-2-one
CID 45133661
1-[3-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxy-2-hydroxypropyl]piperidine-4-carboxamide
CID 45133659
7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4-dimethylchromen-2-one
CID 51703484
3-ethyl-4-methyl-7-phenacyloxychromen-2-one
CID 879355
1-[3-[3-[[4-(4-fluorophenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide
CID 162516438
1-[3-[3-[(4-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide
CID 162516456
3-decyl-7-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one
CID 174454280
7-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-4-methylchromen-2-one
CID 53240183
(4-chlorophenyl)-[3-methyl-6-[[1-[4-[(1-octyltriazol-4-yl)methoxy]phenyl]triazol-4-yl]methoxy]-1-benzofuran-2-yl]methanone
CID 134811987
3-ethyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylchromen-2-one
CID 1307332
6-[(2S)-3-chloro-2-methylpropoxy]-3-ethyl-4-methylchromen-2-one
CID 100818152

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-[2-hydroxy-3-[4-[(4-methylphenoxy)methyl]triazol-1-yl]propoxy]-4-methylchromen-2-one?
The IUPAC name of 3-ethyl-7-[2-hydroxy-3-[4-[(4-methylphenoxy)methyl]triazol-1-yl]propoxy]-4-methylchromen-2-one (CID 139224060) is 3-ethyl-7-[2-hydroxy-3-[4-[(4-methylphenoxy)methyl]triazol-1-yl]propoxy]-4-methylchromen-2-one.
What is the SMILES notation for 3-ethyl-7-[2-hydroxy-3-[4-[(4-methylphenoxy)methyl]triazol-1-yl]propoxy]-4-methylchromen-2-one?
The canonical SMILES for 3-ethyl-7-[2-hydroxy-3-[4-[(4-methylphenoxy)methyl]triazol-1-yl]propoxy]-4-methylchromen-2-one is CCc1c(C)c2ccc(OCC(O)Cn3cc(COc4ccc(C)cc4)nn3)cc2oc1=O.
What is the InChIKey of 3-ethyl-7-[2-hydroxy-3-[4-[(4-methylphenoxy)methyl]triazol-1-yl]propoxy]-4-methylchromen-2-one?
The InChIKey is YFEGVNQGDLHQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-4-22-17(3)23-10-9-21(11-24(23)33-25(22)30)32-15-19(29)13-28-12-18(26-27-28)14-31-20-7-5-16(2)6-8-20/h5-12,19,29H,4,13-15H2,1-3H3.
What are the key properties of 3-ethyl-7-[2-hydroxy-3-[4-[(4-methylphenoxy)methyl]triazol-1-yl]propoxy]-4-methylchromen-2-one?
3-ethyl-7-[2-hydroxy-3-[4-[(4-methylphenoxy)methyl]triazol-1-yl]propoxy]-4-methylchromen-2-one has a molecular weight of 449.51 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-[2-hydroxy-3-[4-[(4-methylphenoxy)methyl]triazol-1-yl]propoxy]-4-methylchromen-2-one is sourced from PubChem (CID 139224060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).