7-[3-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]triazol-1-yl]propoxy]-3-(4-methoxyphenyl)chromen-4-one

C32H32ClN5O4 — CID 175668198

IUPAC7-[3-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]triazol-1-yl]propoxy]-3-(4-methoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2coc3cc(OCCCn4cc(CN5CCN(c6cccc(Cl)c6)CC5)nn4)ccc3c2=O)cc1
InChIInChI=1S/C32H32ClN5O4/c1-40-27-8-6-23(7-9-27)30-22-42-31-19-28(10-11-29(31)32(30)39)41-17-3-12-38-21-25(34-35-38)20-36-13-15-37(16-14-36)26-5-2-4-24(33)18-26/h2,4-11,18-19,21-22H,3,12-17,20H2,1H3
InChIKeyLASXVQSMDIUBRH-UHFFFAOYSA-N
MW586.09 g/mol
LogP5.50
Rot. Bonds10

About 7-[3-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]triazol-1-yl]propoxy]-3-(4-methoxyphenyl)chromen-4-one

7-[3-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]triazol-1-yl]propoxy]-3-(4-methoxyphenyl)chromen-4-one (PubChem CID 175668198) has the molecular formula C32H32ClN5O4 and a molecular weight of 586.09 g/mol. Its IUPAC name is 7-[3-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]triazol-1-yl]propoxy]-3-(4-methoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name7-[3-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]triazol-1-yl]propoxy]-3-(4-methoxyphenyl)chromen-4-one
PubChem CID175668198
Molecular FormulaC32H32ClN5O4
Molecular Weight586.09 g/mol
Exact Mass585.21
IUPAC Name7-[3-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]triazol-1-yl]propoxy]-3-(4-methoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2coc3cc(OCCCn4cc(CN5CCN(c6cccc(Cl)c6)CC5)nn4)ccc3c2=O)cc1
InChIInChI=1S/C32H32ClN5O4/c1-40-27-8-6-23(7-9-27)30-22-42-31-19-28(10-11-29(31)32(30)39)41-17-3-12-38-21-25(34-35-38)20-36-13-15-37(16-14-36)26-5-2-4-24(33)18-26/h2,4-11,18-19,21-22H,3,12-17,20H2,1H3
InChIKeyLASXVQSMDIUBRH-UHFFFAOYSA-N
XLogP5.50
TPSA85.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.09
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[1-[3-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxypropyl]triazol-4-yl]methyl]piperazin-1-yl]benzonitrile
CID 175668200
7-[3-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]triazol-1-yl]propoxy]-3-(4-methoxyphenyl)chromen-4-one
CID 175668197
7-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]chromen-2-one
CID 14014437
7-methoxy-3-(4-methoxyphenyl)chromen-4-one
CID 46702269
7-[4-(4-acetylpiperazin-1-yl)butoxy]-3-phenylchromen-4-one
CID 10971851
3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-7-hydroxychromen-4-one
CID 54759747
1-[(4-butoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine
CID 2244902
2-(3-chlorophenyl)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-oxazole
CID 55591666
3-(4-chlorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethoxy]chromen-4-one
CID 2032343
3-(4-methoxyphenyl)-7-(oxiran-2-ylmethoxy)chromen-4-one
CID 86618198
7-(4-piperazin-1-ylbutoxy)-3-(4-propan-2-ylphenyl)chromen-4-one
CID 102303977
3-phenyl-7-(4-piperazin-1-ylbutoxy)chromen-4-one
CID 11090179

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]triazol-1-yl]propoxy]-3-(4-methoxyphenyl)chromen-4-one?
The IUPAC name of 7-[3-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]triazol-1-yl]propoxy]-3-(4-methoxyphenyl)chromen-4-one (CID 175668198) is 7-[3-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]triazol-1-yl]propoxy]-3-(4-methoxyphenyl)chromen-4-one.
What is the SMILES notation for 7-[3-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]triazol-1-yl]propoxy]-3-(4-methoxyphenyl)chromen-4-one?
The canonical SMILES for 7-[3-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]triazol-1-yl]propoxy]-3-(4-methoxyphenyl)chromen-4-one is COc1ccc(-c2coc3cc(OCCCn4cc(CN5CCN(c6cccc(Cl)c6)CC5)nn4)ccc3c2=O)cc1.
What is the InChIKey of 7-[3-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]triazol-1-yl]propoxy]-3-(4-methoxyphenyl)chromen-4-one?
The InChIKey is LASXVQSMDIUBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN5O4/c1-40-27-8-6-23(7-9-27)30-22-42-31-19-28(10-11-29(31)32(30)39)41-17-3-12-38-21-25(34-35-38)20-36-13-15-37(16-14-36)26-5-2-4-24(33)18-26/h2,4-11,18-19,21-22H,3,12-17,20H2,1H3.
What are the key properties of 7-[3-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]triazol-1-yl]propoxy]-3-(4-methoxyphenyl)chromen-4-one?
7-[3-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]triazol-1-yl]propoxy]-3-(4-methoxyphenyl)chromen-4-one has a molecular weight of 586.09 g/mol, XLogP of 5.50, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]triazol-1-yl]propoxy]-3-(4-methoxyphenyl)chromen-4-one is sourced from PubChem (CID 175668198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).