3-methyl-8-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-2-phenylchromen-4-one;hydrochloride

C29H29ClN2O3 — CID 19972376

IUPAC3-methyl-8-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-2-phenylchromen-4-one;hydrochloride
SMILESCc1ccccc1N1CCN(CC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1.Cl
InChIInChI=1S/C29H28N2O3.ClH/c1-20-9-6-7-14-25(20)31-17-15-30(16-18-31)19-26(32)23-12-8-13-24-27(33)21(2)28(34-29(23)24)22-10-4-3-5-11-22;/h3-14H,15-19H2,1-2H3;1H
InChIKeyCXWSANLKPOWREJ-UHFFFAOYSA-N
MW489.02 g/mol
LogP5.50
Rot. Bonds5

About 3-methyl-8-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-2-phenylchromen-4-one;hydrochloride

3-methyl-8-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-2-phenylchromen-4-one;hydrochloride (PubChem CID 19972376) has the molecular formula C29H29ClN2O3 and a molecular weight of 489.02 g/mol. Its IUPAC name is 3-methyl-8-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-2-phenylchromen-4-one;hydrochloride.

Molecular Properties

Compound Name3-methyl-8-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-2-phenylchromen-4-one;hydrochloride
PubChem CID19972376
Molecular FormulaC29H29ClN2O3
Molecular Weight489.02 g/mol
Exact Mass488.19
IUPAC Name3-methyl-8-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-2-phenylchromen-4-one;hydrochloride
SMILESCc1ccccc1N1CCN(CC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1.Cl
InChIInChI=1S/C29H28N2O3.ClH/c1-20-9-6-7-14-25(20)31-17-15-30(16-18-31)19-26(32)23-12-8-13-24-27(33)21(2)28(34-29(23)24)22-10-4-3-5-11-22;/h3-14H,15-19H2,1-2H3;1H
InChIKeyCXWSANLKPOWREJ-UHFFFAOYSA-N
XLogP5.50
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.02
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-2-phenylchromen-4-one;hydrochloride?
The IUPAC name of 3-methyl-8-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-2-phenylchromen-4-one;hydrochloride (CID 19972376) is 3-methyl-8-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-2-phenylchromen-4-one;hydrochloride.
What is the SMILES notation for 3-methyl-8-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-2-phenylchromen-4-one;hydrochloride?
The canonical SMILES for 3-methyl-8-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-2-phenylchromen-4-one;hydrochloride is Cc1ccccc1N1CCN(CC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1.Cl.
What is the InChIKey of 3-methyl-8-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-2-phenylchromen-4-one;hydrochloride?
The InChIKey is CXWSANLKPOWREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3.ClH/c1-20-9-6-7-14-25(20)31-17-15-30(16-18-31)19-26(32)23-12-8-13-24-27(33)21(2)28(34-29(23)24)22-10-4-3-5-11-22;/h3-14H,15-19H2,1-2H3;1H.
What are the key properties of 3-methyl-8-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-2-phenylchromen-4-one;hydrochloride?
3-methyl-8-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-2-phenylchromen-4-one;hydrochloride has a molecular weight of 489.02 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-2-phenylchromen-4-one;hydrochloride is sourced from PubChem (CID 19972376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).