4-(chloromethyl)-7-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one

C21H18ClN3O4 — CID 164517082

IUPAC4-(chloromethyl)-7-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one
SMILESCOc1ccc(Cn2cc(COc3ccc4c(CCl)cc(=O)oc4c3)nn2)cc1
InChIInChI=1S/C21H18ClN3O4/c1-27-17-4-2-14(3-5-17)11-25-12-16(23-24-25)13-28-18-6-7-19-15(10-22)8-21(26)29-20(19)9-18/h2-9,12H,10-11,13H2,1H3
InChIKeyTZSJUXLIUSWVQX-UHFFFAOYSA-N
MW411.85 g/mol
LogP3.76
Rot. Bonds7

About 4-(chloromethyl)-7-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one

4-(chloromethyl)-7-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one (PubChem CID 164517082) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is 4-(chloromethyl)-7-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-7-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one
PubChem CID164517082
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Name4-(chloromethyl)-7-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one
SMILESCOc1ccc(Cn2cc(COc3ccc4c(CCl)cc(=O)oc4c3)nn2)cc1
InChIInChI=1S/C21H18ClN3O4/c1-27-17-4-2-14(3-5-17)11-25-12-16(23-24-25)13-28-18-6-7-19-15(10-22)8-21(26)29-20(19)9-18/h2-9,12H,10-11,13H2,1H3
InChIKeyTZSJUXLIUSWVQX-UHFFFAOYSA-N
XLogP3.76
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-5-methylchromen-2-one
CID 162658495
4-(chloromethyl)-7-ethoxychromen-2-one
CID 71339287
7-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-4-methylchromen-2-one
CID 53240183
1-benzyl-4-[[21-[(1-benzyltriazol-4-yl)methoxy]-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-1(13),2(11),3(8),4,6,9,15(24),16,18(23),19,21-undecaen-5-yl]oxymethyl]triazole
CID 146164912
4-(chloromethyl)-7-[[4-(trifluoromethoxy)phenyl]methoxy]chromen-2-one
CID 51356823
4-ethyl-7-[2-(4-methoxyphenoxy)ethoxy]chromen-2-one
CID 7699732
4-[(3-chlorophenoxy)methyl]-7-methoxychromen-2-one
CID 7818890
4-methyl-7-[2-[4-(2-phenylethyl)triazol-1-yl]ethoxy]chromen-2-one
CID 155561921
7-[(6-methylimidazo[1,2-a]pyridin-2-yl)methoxy]-4-propylchromen-2-one
CID 112787885
7-bromo-4-[[4-(methylaminomethyl)triazol-1-yl]methyl]chromen-2-one
CID 66214446
6-methoxy-4-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]chromen-2-one
CID 177393399
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-7-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one?
The IUPAC name of 4-(chloromethyl)-7-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one (CID 164517082) is 4-(chloromethyl)-7-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one.
What is the SMILES notation for 4-(chloromethyl)-7-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one?
The canonical SMILES for 4-(chloromethyl)-7-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one is COc1ccc(Cn2cc(COc3ccc4c(CCl)cc(=O)oc4c3)nn2)cc1.
What is the InChIKey of 4-(chloromethyl)-7-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one?
The InChIKey is TZSJUXLIUSWVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c1-27-17-4-2-14(3-5-17)11-25-12-16(23-24-25)13-28-18-6-7-19-15(10-22)8-21(26)29-20(19)9-18/h2-9,12H,10-11,13H2,1H3.
What are the key properties of 4-(chloromethyl)-7-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one?
4-(chloromethyl)-7-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one has a molecular weight of 411.85 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-7-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one is sourced from PubChem (CID 164517082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).