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

C22H23ClN2O3 — CID 14014437

IUPAC7-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]chromen-2-one
SMILESO=c1ccc2ccc(OCCCN3CCN(c4cccc(Cl)c4)CC3)cc2o1
InChIInChI=1S/C22H23ClN2O3/c23-18-3-1-4-19(15-18)25-12-10-24(11-13-25)9-2-14-27-20-7-5-17-6-8-22(26)28-21(17)16-20/h1,3-8,15-16H,2,9-14H2
InChIKeyHWXADOPBPRQGKE-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.04
Rot. Bonds6

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

7-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]chromen-2-one (PubChem CID 14014437) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is 7-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]chromen-2-one.

Molecular Properties

Compound Name7-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]chromen-2-one
PubChem CID14014437
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Name7-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]chromen-2-one
SMILESO=c1ccc2ccc(OCCCN3CCN(c4cccc(Cl)c4)CC3)cc2o1
InChIInChI=1S/C22H23ClN2O3/c23-18-3-1-4-19(15-18)25-12-10-24(11-13-25)9-2-14-27-20-7-5-17-6-8-22(26)28-21(17)16-20/h1,3-8,15-16H,2,9-14H2
InChIKeyHWXADOPBPRQGKE-UHFFFAOYSA-N
XLogP4.04
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

7-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]chromen-2-one
CID 14014436
7-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]chromen-2-one
CID 134098503
1-(3-chlorophenyl)-4-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]piperazine
CID 13038826
4-methyl-7-[3-[4-(3-methylphenyl)piperazin-1-yl]propoxy]chromen-2-one
CID 11654031
1-[(4-butoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine
CID 2244902
2-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23111672
5-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylpentan-1-amine
CID 62424615
8-[3-(4-phenylpiperazin-1-yl)propoxy]chromen-2-one
CID 14014460
6-[4-[3-(3-chlorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 10385868
6-[3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]propoxy]-3H-1,3-benzoxazol-2-one
CID 143892744
7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-hydroxychromen-2-one
CID 54710800
7-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one
CID 55742541

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]chromen-2-one?
The IUPAC name of 7-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]chromen-2-one (CID 14014437) is 7-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]chromen-2-one.
What is the SMILES notation for 7-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]chromen-2-one?
The canonical SMILES for 7-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]chromen-2-one is O=c1ccc2ccc(OCCCN3CCN(c4cccc(Cl)c4)CC3)cc2o1.
What is the InChIKey of 7-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]chromen-2-one?
The InChIKey is HWXADOPBPRQGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c23-18-3-1-4-19(15-18)25-12-10-24(11-13-25)9-2-14-27-20-7-5-17-6-8-22(26)28-21(17)16-20/h1,3-8,15-16H,2,9-14H2.
What are the key properties of 7-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]chromen-2-one?
7-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]chromen-2-one has a molecular weight of 398.89 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]chromen-2-one is sourced from PubChem (CID 14014437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).