4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one

C22H22N2O5 — CID 118717726

IUPAC4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one
SMILESCOc1ccc(N2CCN(C(=O)COc3cc(=O)oc4ccccc34)CC2)cc1
InChIInChI=1S/C22H22N2O5/c1-27-17-8-6-16(7-9-17)23-10-12-24(13-11-23)21(25)15-28-20-14-22(26)29-19-5-3-2-4-18(19)20/h2-9,14H,10-13,15H2,1H3
InChIKeyPXSFNCYTRBMMAZ-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.53
Rot. Bonds5

About 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one

4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one (PubChem CID 118717726) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one.

Molecular Properties

Compound Name4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one
PubChem CID118717726
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one
SMILESCOc1ccc(N2CCN(C(=O)COc3cc(=O)oc4ccccc34)CC2)cc1
InChIInChI=1S/C22H22N2O5/c1-27-17-8-6-16(7-9-17)23-10-12-24(13-11-23)21(25)15-28-20-14-22(26)29-19-5-3-2-4-18(19)20/h2-9,14H,10-13,15H2,1H3
InChIKeyPXSFNCYTRBMMAZ-UHFFFAOYSA-N
XLogP2.53
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one?
The IUPAC name of 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one (CID 118717726) is 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one.
What is the SMILES notation for 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one?
The canonical SMILES for 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one is COc1ccc(N2CCN(C(=O)COc3cc(=O)oc4ccccc34)CC2)cc1.
What is the InChIKey of 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one?
The InChIKey is PXSFNCYTRBMMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-27-17-8-6-16(7-9-17)23-10-12-24(13-11-23)21(25)15-28-20-14-22(26)29-19-5-3-2-4-18(19)20/h2-9,14H,10-13,15H2,1H3.
What are the key properties of 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one?
4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one has a molecular weight of 394.43 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one is sourced from PubChem (CID 118717726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).