7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4-methylchromen-2-one

C25H30N2O4 — CID 56971556

IUPAC7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4-methylchromen-2-one
SMILESCOc1ccccc1N1CCN(CCCCOc2ccc3c(C)cc(=O)oc3c2)CC1
InChIInChI=1S/C25H30N2O4/c1-19-17-25(28)31-24-18-20(9-10-21(19)24)30-16-6-5-11-26-12-14-27(15-13-26)22-7-3-4-8-23(22)29-2/h3-4,7-10,17-18H,5-6,11-16H2,1-2H3
InChIKeyLGHHLNJMNKPPHU-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.09
Rot. Bonds8

About 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4-methylchromen-2-one

7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4-methylchromen-2-one (PubChem CID 56971556) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4-methylchromen-2-one
PubChem CID56971556
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4-methylchromen-2-one
SMILESCOc1ccccc1N1CCN(CCCCOc2ccc3c(C)cc(=O)oc3c2)CC1
InChIInChI=1S/C25H30N2O4/c1-19-17-25(28)31-24-18-20(9-10-21(19)24)30-16-6-5-11-26-12-14-27(15-13-26)22-7-3-4-8-23(22)29-2/h3-4,7-10,17-18H,5-6,11-16H2,1-2H3
InChIKeyLGHHLNJMNKPPHU-UHFFFAOYSA-N
XLogP4.09
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.09
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4-methylchromen-2-one (CID 56971556) is 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4-methylchromen-2-one is COc1ccccc1N1CCN(CCCCOc2ccc3c(C)cc(=O)oc3c2)CC1.
What is the InChIKey of 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4-methylchromen-2-one?
The InChIKey is LGHHLNJMNKPPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-19-17-25(28)31-24-18-20(9-10-21(19)24)30-16-6-5-11-26-12-14-27(15-13-26)22-7-3-4-8-23(22)29-2/h3-4,7-10,17-18H,5-6,11-16H2,1-2H3.
What are the key properties of 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4-methylchromen-2-one?
7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4-methylchromen-2-one has a molecular weight of 422.53 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4-methylchromen-2-one is sourced from PubChem (CID 56971556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).