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

C31H32N2O4 — CID 19972428

IUPAC8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butanoyl]-3-methyl-2-phenylchromen-4-one
SMILESCOc1ccccc1N1CCN(CCCC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1
InChIInChI=1S/C31H32N2O4/c1-22-29(35)25-13-8-12-24(31(25)37-30(22)23-10-4-3-5-11-23)27(34)15-9-17-32-18-20-33(21-19-32)26-14-6-7-16-28(26)36-2/h3-8,10-14,16H,9,15,17-21H2,1-2H3
InChIKeyLNGUSSHELAJOGC-UHFFFAOYSA-N
MW496.61 g/mol
LogP5.56
Rot. Bonds8

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

8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butanoyl]-3-methyl-2-phenylchromen-4-one (PubChem CID 19972428) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butanoyl]-3-methyl-2-phenylchromen-4-one.

Molecular Properties

Compound Name8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butanoyl]-3-methyl-2-phenylchromen-4-one
PubChem CID19972428
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC Name8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butanoyl]-3-methyl-2-phenylchromen-4-one
SMILESCOc1ccccc1N1CCN(CCCC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1
InChIInChI=1S/C31H32N2O4/c1-22-29(35)25-13-8-12-24(31(25)37-30(22)23-10-4-3-5-11-23)27(34)15-9-17-32-18-20-33(21-19-32)26-14-6-7-16-28(26)36-2/h3-8,10-14,16H,9,15,17-21H2,1-2H3
InChIKeyLNGUSSHELAJOGC-UHFFFAOYSA-N
XLogP5.56
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butanoyl]-3-methyl-2-phenylchromen-4-one?
The IUPAC name of 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butanoyl]-3-methyl-2-phenylchromen-4-one (CID 19972428) is 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butanoyl]-3-methyl-2-phenylchromen-4-one.
What is the SMILES notation for 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butanoyl]-3-methyl-2-phenylchromen-4-one?
The canonical SMILES for 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butanoyl]-3-methyl-2-phenylchromen-4-one is COc1ccccc1N1CCN(CCCC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1.
What is the InChIKey of 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butanoyl]-3-methyl-2-phenylchromen-4-one?
The InChIKey is LNGUSSHELAJOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-22-29(35)25-13-8-12-24(31(25)37-30(22)23-10-4-3-5-11-23)27(34)15-9-17-32-18-20-33(21-19-32)26-14-6-7-16-28(26)36-2/h3-8,10-14,16H,9,15,17-21H2,1-2H3.
What are the key properties of 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butanoyl]-3-methyl-2-phenylchromen-4-one?
8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butanoyl]-3-methyl-2-phenylchromen-4-one has a molecular weight of 496.61 g/mol, XLogP of 5.56, 8 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]butanoyl]-3-methyl-2-phenylchromen-4-one is sourced from PubChem (CID 19972428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).