4-methyl-7-[2-[4-(2-phenylethyl)triazol-1-yl]ethoxy]chromen-2-one

C22H21N3O3 — CID 155561921

IUPAC4-methyl-7-[2-[4-(2-phenylethyl)triazol-1-yl]ethoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCCn3cc(CCc4ccccc4)nn3)ccc12
InChIInChI=1S/C22H21N3O3/c1-16-13-22(26)28-21-14-19(9-10-20(16)21)27-12-11-25-15-18(23-24-25)8-7-17-5-3-2-4-6-17/h2-6,9-10,13-15H,7-8,11-12H2,1H3
InChIKeyYLFGUGKUZXHLHB-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.56
Rot. Bonds7

About 4-methyl-7-[2-[4-(2-phenylethyl)triazol-1-yl]ethoxy]chromen-2-one

4-methyl-7-[2-[4-(2-phenylethyl)triazol-1-yl]ethoxy]chromen-2-one (PubChem CID 155561921) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 4-methyl-7-[2-[4-(2-phenylethyl)triazol-1-yl]ethoxy]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[2-[4-(2-phenylethyl)triazol-1-yl]ethoxy]chromen-2-one
PubChem CID155561921
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name4-methyl-7-[2-[4-(2-phenylethyl)triazol-1-yl]ethoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCCn3cc(CCc4ccccc4)nn3)ccc12
InChIInChI=1S/C22H21N3O3/c1-16-13-22(26)28-21-14-19(9-10-20(16)21)27-12-11-25-15-18(23-24-25)8-7-17-5-3-2-4-6-17/h2-6,9-10,13-15H,7-8,11-12H2,1H3
InChIKeyYLFGUGKUZXHLHB-UHFFFAOYSA-N
XLogP3.56
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-7-phenylmethoxychromen-2-one
CID 728520
7-[2-(4-benzylpiperidin-1-yl)ethoxy]-4-methylchromen-2-one
CID 134816331
7-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-4-methylchromen-2-one
CID 53240183
7-(2-imidazol-1-ylethoxy)-4-methylchromen-2-one
CID 3074198
4-methyl-7-[4-(1,2,4-triazol-1-yl)butoxy]chromen-2-one
CID 53320472
4-methyl-7-[5-(1,2,4-triazol-1-yl)pentoxy]chromen-2-one
CID 53320470
7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-methylchromen-2-one;hydrochloride
CID 122180434
7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-5-methylchromen-2-one
CID 162658495
4-(chloromethyl)-7-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one
CID 164517082
4-methyl-7-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propoxy]chromen-2-one
CID 14014459
4-ethyl-7-(2-phenoxyethoxy)chromen-2-one
CID 112788238
7-[3-(1-cyclohexyltetrazol-5-yl)propoxy]-4-methylchromen-2-one
CID 51057055

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[2-[4-(2-phenylethyl)triazol-1-yl]ethoxy]chromen-2-one?
The IUPAC name of 4-methyl-7-[2-[4-(2-phenylethyl)triazol-1-yl]ethoxy]chromen-2-one (CID 155561921) is 4-methyl-7-[2-[4-(2-phenylethyl)triazol-1-yl]ethoxy]chromen-2-one.
What is the SMILES notation for 4-methyl-7-[2-[4-(2-phenylethyl)triazol-1-yl]ethoxy]chromen-2-one?
The canonical SMILES for 4-methyl-7-[2-[4-(2-phenylethyl)triazol-1-yl]ethoxy]chromen-2-one is Cc1cc(=O)oc2cc(OCCn3cc(CCc4ccccc4)nn3)ccc12.
What is the InChIKey of 4-methyl-7-[2-[4-(2-phenylethyl)triazol-1-yl]ethoxy]chromen-2-one?
The InChIKey is YLFGUGKUZXHLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-16-13-22(26)28-21-14-19(9-10-20(16)21)27-12-11-25-15-18(23-24-25)8-7-17-5-3-2-4-6-17/h2-6,9-10,13-15H,7-8,11-12H2,1H3.
What are the key properties of 4-methyl-7-[2-[4-(2-phenylethyl)triazol-1-yl]ethoxy]chromen-2-one?
4-methyl-7-[2-[4-(2-phenylethyl)triazol-1-yl]ethoxy]chromen-2-one has a molecular weight of 375.43 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[2-[4-(2-phenylethyl)triazol-1-yl]ethoxy]chromen-2-one is sourced from PubChem (CID 155561921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).