2-(4-benzhydrylpiperazin-1-yl)-8-methyl-7-phenylmethoxychromen-4-one

C34H32N2O3 — CID 21460035

IUPAC2-(4-benzhydrylpiperazin-1-yl)-8-methyl-7-phenylmethoxychromen-4-one
SMILESCc1c(OCc2ccccc2)ccc2c(=O)cc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)oc12
InChIInChI=1S/C34H32N2O3/c1-25-31(38-24-26-11-5-2-6-12-26)18-17-29-30(37)23-32(39-34(25)29)35-19-21-36(22-20-35)33(27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-18,23,33H,19-22,24H2,1H3
InChIKeyOZAUSZYRGYANTK-UHFFFAOYSA-N
MW516.64 g/mol
LogP6.59
Rot. Bonds7

About 2-(4-benzhydrylpiperazin-1-yl)-8-methyl-7-phenylmethoxychromen-4-one

2-(4-benzhydrylpiperazin-1-yl)-8-methyl-7-phenylmethoxychromen-4-one (PubChem CID 21460035) has the molecular formula C34H32N2O3 and a molecular weight of 516.64 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazin-1-yl)-8-methyl-7-phenylmethoxychromen-4-one.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazin-1-yl)-8-methyl-7-phenylmethoxychromen-4-one
PubChem CID21460035
Molecular FormulaC34H32N2O3
Molecular Weight516.64 g/mol
Exact Mass516.24
IUPAC Name2-(4-benzhydrylpiperazin-1-yl)-8-methyl-7-phenylmethoxychromen-4-one
SMILESCc1c(OCc2ccccc2)ccc2c(=O)cc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)oc12
InChIInChI=1S/C34H32N2O3/c1-25-31(38-24-26-11-5-2-6-12-26)18-17-29-30(37)23-32(39-34(25)29)35-19-21-36(22-20-35)33(27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-18,23,33H,19-22,24H2,1H3
InChIKeyOZAUSZYRGYANTK-UHFFFAOYSA-N
XLogP6.59
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-8-methyl-7-phenylmethoxychromen-4-one?
The IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-8-methyl-7-phenylmethoxychromen-4-one (CID 21460035) is 2-(4-benzhydrylpiperazin-1-yl)-8-methyl-7-phenylmethoxychromen-4-one.
What is the SMILES notation for 2-(4-benzhydrylpiperazin-1-yl)-8-methyl-7-phenylmethoxychromen-4-one?
The canonical SMILES for 2-(4-benzhydrylpiperazin-1-yl)-8-methyl-7-phenylmethoxychromen-4-one is Cc1c(OCc2ccccc2)ccc2c(=O)cc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)oc12.
What is the InChIKey of 2-(4-benzhydrylpiperazin-1-yl)-8-methyl-7-phenylmethoxychromen-4-one?
The InChIKey is OZAUSZYRGYANTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O3/c1-25-31(38-24-26-11-5-2-6-12-26)18-17-29-30(37)23-32(39-34(25)29)35-19-21-36(22-20-35)33(27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-18,23,33H,19-22,24H2,1H3.
What are the key properties of 2-(4-benzhydrylpiperazin-1-yl)-8-methyl-7-phenylmethoxychromen-4-one?
2-(4-benzhydrylpiperazin-1-yl)-8-methyl-7-phenylmethoxychromen-4-one has a molecular weight of 516.64 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylpiperazin-1-yl)-8-methyl-7-phenylmethoxychromen-4-one is sourced from PubChem (CID 21460035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).