3-(bromomethyl)-7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-methylchromen-2-one

C25H28BrClN2O3 — CID 88671369

IUPAC3-(bromomethyl)-7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-methylchromen-2-one
SMILESCc1c(CBr)c(=O)oc2cc(OCCCN3CCN(Cc4ccc(Cl)cc4)CC3)ccc12
InChIInChI=1S/C25H28BrClN2O3/c1-18-22-8-7-21(15-24(22)32-25(30)23(18)16-26)31-14-2-9-28-10-12-29(13-11-28)17-19-3-5-20(27)6-4-19/h3-8,15H,2,9-14,16-17H2,1H3
InChIKeyROTNFLUVNSWUJT-UHFFFAOYSA-N
MW519.87 g/mol
LogP5.24
Rot. Bonds8

About 3-(bromomethyl)-7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-methylchromen-2-one

3-(bromomethyl)-7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-methylchromen-2-one (PubChem CID 88671369) has the molecular formula C25H28BrClN2O3 and a molecular weight of 519.87 g/mol. Its IUPAC name is 3-(bromomethyl)-7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name3-(bromomethyl)-7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-methylchromen-2-one
PubChem CID88671369
Molecular FormulaC25H28BrClN2O3
Molecular Weight519.87 g/mol
Exact Mass518.10
IUPAC Name3-(bromomethyl)-7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-methylchromen-2-one
SMILESCc1c(CBr)c(=O)oc2cc(OCCCN3CCN(Cc4ccc(Cl)cc4)CC3)ccc12
InChIInChI=1S/C25H28BrClN2O3/c1-18-22-8-7-21(15-24(22)32-25(30)23(18)16-26)31-14-2-9-28-10-12-29(13-11-28)17-19-3-5-20(27)6-4-19/h3-8,15H,2,9-14,16-17H2,1H3
InChIKeyROTNFLUVNSWUJT-UHFFFAOYSA-N
XLogP5.24
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.87
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-hydroxychromen-2-one
CID 54710800
6-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-7-methoxy-3,4-dimethylchromen-2-one
CID 19927675
7-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one
CID 155550151
3-[3-(4-benzylpiperazin-1-yl)propoxy]benzo[c]chromen-6-one;dihydrochloride
CID 90357517
7-[(4-chlorophenyl)methoxy]-3-hexyl-4-methylchromen-2-one
CID 2338664
3-[4-(4-benzylpiperazin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 78427207
2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid
CID 1304340
2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 7447692
3-[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;dihydrochloride
CID 90357172
8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-1,4-dimethylquinolin-2-one
CID 23330456
7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-3,4-dimethylchromen-2-one;hydrochloride
CID 155559130
3-(4-chlorophenyl)-7-hydroxy-4-[4-(3-piperidin-1-ylpropoxy)phenyl]chromen-2-one
CID 10184881

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-methylchromen-2-one?
The IUPAC name of 3-(bromomethyl)-7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-methylchromen-2-one (CID 88671369) is 3-(bromomethyl)-7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-methylchromen-2-one.
What is the SMILES notation for 3-(bromomethyl)-7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-methylchromen-2-one?
The canonical SMILES for 3-(bromomethyl)-7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-methylchromen-2-one is Cc1c(CBr)c(=O)oc2cc(OCCCN3CCN(Cc4ccc(Cl)cc4)CC3)ccc12.
What is the InChIKey of 3-(bromomethyl)-7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-methylchromen-2-one?
The InChIKey is ROTNFLUVNSWUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrClN2O3/c1-18-22-8-7-21(15-24(22)32-25(30)23(18)16-26)31-14-2-9-28-10-12-29(13-11-28)17-19-3-5-20(27)6-4-19/h3-8,15H,2,9-14,16-17H2,1H3.
What are the key properties of 3-(bromomethyl)-7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-methylchromen-2-one?
3-(bromomethyl)-7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-methylchromen-2-one has a molecular weight of 519.87 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-methylchromen-2-one is sourced from PubChem (CID 88671369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).