4-[[4-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one

C27H28ClN3O3 — CID 17251288

IUPAC4-[[4-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one
SMILESCCc1ccc2oc(=O)cc(CN3CCN(Cc4nc(-c5ccccc5Cl)oc4C)CC3)c2c1
InChIInChI=1S/C27H28ClN3O3/c1-3-19-8-9-25-22(14-19)20(15-26(32)34-25)16-30-10-12-31(13-11-30)17-24-18(2)33-27(29-24)21-6-4-5-7-23(21)28/h4-9,14-15H,3,10-13,16-17H2,1-2H3
InChIKeyUJGMJYFRXMZQFY-UHFFFAOYSA-N
MW477.99 g/mol
LogP5.29
Rot. Bonds6

About 4-[[4-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one

4-[[4-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one (PubChem CID 17251288) has the molecular formula C27H28ClN3O3 and a molecular weight of 477.99 g/mol. Its IUPAC name is 4-[[4-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one.

Molecular Properties

Compound Name4-[[4-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one
PubChem CID17251288
Molecular FormulaC27H28ClN3O3
Molecular Weight477.99 g/mol
Exact Mass477.18
IUPAC Name4-[[4-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one
SMILESCCc1ccc2oc(=O)cc(CN3CCN(Cc4nc(-c5ccccc5Cl)oc4C)CC3)c2c1
InChIInChI=1S/C27H28ClN3O3/c1-3-19-8-9-25-22(14-19)20(15-26(32)34-25)16-30-10-12-31(13-11-30)17-24-18(2)33-27(29-24)21-6-4-5-7-23(21)28/h4-9,14-15H,3,10-13,16-17H2,1-2H3
InChIKeyUJGMJYFRXMZQFY-UHFFFAOYSA-N
XLogP5.29
TPSA62.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.99
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one?
The IUPAC name of 4-[[4-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one (CID 17251288) is 4-[[4-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one.
What is the SMILES notation for 4-[[4-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one?
The canonical SMILES for 4-[[4-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one is CCc1ccc2oc(=O)cc(CN3CCN(Cc4nc(-c5ccccc5Cl)oc4C)CC3)c2c1.
What is the InChIKey of 4-[[4-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one?
The InChIKey is UJGMJYFRXMZQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O3/c1-3-19-8-9-25-22(14-19)20(15-26(32)34-25)16-30-10-12-31(13-11-30)17-24-18(2)33-27(29-24)21-6-4-5-7-23(21)28/h4-9,14-15H,3,10-13,16-17H2,1-2H3.
What are the key properties of 4-[[4-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one?
4-[[4-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one has a molecular weight of 477.99 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one is sourced from PubChem (CID 17251288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).