6-chloro-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one

C21H21ClN2O3 — CID 665923

IUPAC6-chloro-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one
SMILESCOc1ccc(N2CCN(Cc3cc(=O)oc4ccc(Cl)cc34)CC2)cc1
InChIInChI=1S/C21H21ClN2O3/c1-26-18-5-3-17(4-6-18)24-10-8-23(9-11-24)14-15-12-21(25)27-20-7-2-16(22)13-19(15)20/h2-7,12-13H,8-11,14H2,1H3
InChIKeyXOAWGABLPXPHPD-UHFFFAOYSA-N
MW384.86 g/mol
LogP3.78
Rot. Bonds4

About 6-chloro-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one

6-chloro-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one (PubChem CID 665923) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is 6-chloro-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name6-chloro-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one
PubChem CID665923
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name6-chloro-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one
SMILESCOc1ccc(N2CCN(Cc3cc(=O)oc4ccc(Cl)cc34)CC2)cc1
InChIInChI=1S/C21H21ClN2O3/c1-26-18-5-3-17(4-6-18)24-10-8-23(9-11-24)14-15-12-21(25)27-20-7-2-16(22)13-19(15)20/h2-7,12-13H,8-11,14H2,1H3
InChIKeyXOAWGABLPXPHPD-UHFFFAOYSA-N
XLogP3.78
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one?
The IUPAC name of 6-chloro-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one (CID 665923) is 6-chloro-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 6-chloro-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 6-chloro-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one is COc1ccc(N2CCN(Cc3cc(=O)oc4ccc(Cl)cc34)CC2)cc1.
What is the InChIKey of 6-chloro-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one?
The InChIKey is XOAWGABLPXPHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-26-18-5-3-17(4-6-18)24-10-8-23(9-11-24)14-15-12-21(25)27-20-7-2-16(22)13-19(15)20/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of 6-chloro-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one?
6-chloro-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one has a molecular weight of 384.86 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 665923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).