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

C23H25ClN2O4 — CID 54710800

IUPAC7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-hydroxychromen-2-one
SMILESO=c1cc(O)c2ccc(OCCCN3CCN(Cc4ccc(Cl)cc4)CC3)cc2o1
InChIInChI=1S/C23H25ClN2O4/c24-18-4-2-17(3-5-18)16-26-11-9-25(10-12-26)8-1-13-29-19-6-7-20-21(27)15-23(28)30-22(20)14-19/h2-7,14-15,27H,1,8-13,16H2
InChIKeyWKTIOLHKUYBBNX-UHFFFAOYSA-N
MW428.92 g/mol
LogP3.74
Rot. Bonds7

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

7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-hydroxychromen-2-one (PubChem CID 54710800) has the molecular formula C23H25ClN2O4 and a molecular weight of 428.92 g/mol. Its IUPAC name is 7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-hydroxychromen-2-one
PubChem CID54710800
Molecular FormulaC23H25ClN2O4
Molecular Weight428.92 g/mol
Exact Mass428.15
IUPAC Name7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-hydroxychromen-2-one
SMILESO=c1cc(O)c2ccc(OCCCN3CCN(Cc4ccc(Cl)cc4)CC3)cc2o1
InChIInChI=1S/C23H25ClN2O4/c24-18-4-2-17(3-5-18)16-26-11-9-25(10-12-26)8-1-13-29-19-6-7-20-21(27)15-23(28)30-22(20)14-19/h2-7,14-15,27H,1,8-13,16H2
InChIKeyWKTIOLHKUYBBNX-UHFFFAOYSA-N
XLogP3.74
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-methylchromen-2-one
CID 88671369
3-[3-(4-benzylpiperazin-1-yl)propoxy]benzo[c]chromen-6-one;dihydrochloride
CID 90357517
3-[4-(4-benzylpiperazin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 78427207
2-[7-[[4-[(4-chlorophenyl)methyl]-2-(oxomethylidene)piperazin-1-yl]methoxy]-2-oxochromen-4-yl]acetic acid
CID 143091890
6-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-7-methoxy-3,4-dimethylchromen-2-one
CID 19927675
3-(4-chlorophenyl)-7-hydroxy-4-[4-(3-piperidin-1-ylpropoxy)phenyl]chromen-2-one
CID 10184881
4-methyl-7-[3-[4-(3-methylphenyl)piperazin-1-yl]propoxy]chromen-2-one
CID 11654031
7-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]chromen-2-one
CID 14014437
2,6-bis(3-piperidin-1-ylpropoxy)xanthen-9-one
CID 57439571
1-[3-[7-[3-(azetidin-1-yl)propoxy]dibenzofuran-2-yl]oxypropyl]azetidine
CID 57439391
4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]benzamide
CID 34704521
8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-1,4-dimethylquinolin-2-one
CID 23330456

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-hydroxychromen-2-one?
The IUPAC name of 7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-hydroxychromen-2-one (CID 54710800) is 7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-hydroxychromen-2-one.
What is the SMILES notation for 7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-hydroxychromen-2-one?
The canonical SMILES for 7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-hydroxychromen-2-one is O=c1cc(O)c2ccc(OCCCN3CCN(Cc4ccc(Cl)cc4)CC3)cc2o1.
What is the InChIKey of 7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-hydroxychromen-2-one?
The InChIKey is WKTIOLHKUYBBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O4/c24-18-4-2-17(3-5-18)16-26-11-9-25(10-12-26)8-1-13-29-19-6-7-20-21(27)15-23(28)30-22(20)14-19/h2-7,14-15,27H,1,8-13,16H2.
What are the key properties of 7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-hydroxychromen-2-one?
7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-hydroxychromen-2-one has a molecular weight of 428.92 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-hydroxychromen-2-one is sourced from PubChem (CID 54710800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).