8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3-methyl-2-phenylchromen-4-one

C31H34N2O4 — CID 19972481

IUPAC8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3-methyl-2-phenylchromen-4-one
SMILESCOc1ccccc1N1CCN(CCCCOc2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1
InChIInChI=1S/C31H34N2O4/c1-23-29(34)25-13-10-16-28(31(25)37-30(23)24-11-4-3-5-12-24)36-22-9-8-17-32-18-20-33(21-19-32)26-14-6-7-15-27(26)35-2/h3-7,10-16H,8-9,17-22H2,1-2H3
InChIKeyXFALKYFMNKMBHS-UHFFFAOYSA-N
MW498.62 g/mol
LogP5.76
Rot. Bonds9

About 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3-methyl-2-phenylchromen-4-one

8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3-methyl-2-phenylchromen-4-one (PubChem CID 19972481) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3-methyl-2-phenylchromen-4-one.

Molecular Properties

Compound Name8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3-methyl-2-phenylchromen-4-one
PubChem CID19972481
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Name8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3-methyl-2-phenylchromen-4-one
SMILESCOc1ccccc1N1CCN(CCCCOc2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1
InChIInChI=1S/C31H34N2O4/c1-23-29(34)25-13-10-16-28(31(25)37-30(23)24-11-4-3-5-12-24)36-22-9-8-17-32-18-20-33(21-19-32)26-14-6-7-15-27(26)35-2/h3-7,10-16H,8-9,17-22H2,1-2H3
InChIKeyXFALKYFMNKMBHS-UHFFFAOYSA-N
XLogP5.76
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3-methyl-2-phenylchromen-4-one?
The IUPAC name of 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3-methyl-2-phenylchromen-4-one (CID 19972481) is 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3-methyl-2-phenylchromen-4-one.
What is the SMILES notation for 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3-methyl-2-phenylchromen-4-one?
The canonical SMILES for 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3-methyl-2-phenylchromen-4-one is COc1ccccc1N1CCN(CCCCOc2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1.
What is the InChIKey of 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3-methyl-2-phenylchromen-4-one?
The InChIKey is XFALKYFMNKMBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-23-29(34)25-13-10-16-28(31(25)37-30(23)24-11-4-3-5-12-24)36-22-9-8-17-32-18-20-33(21-19-32)26-14-6-7-15-27(26)35-2/h3-7,10-16H,8-9,17-22H2,1-2H3.
What are the key properties of 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3-methyl-2-phenylchromen-4-one?
8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3-methyl-2-phenylchromen-4-one has a molecular weight of 498.62 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3-methyl-2-phenylchromen-4-one is sourced from PubChem (CID 19972481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).