1-[7-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-6-methoxy-3-methyl-1-benzofuran-2-yl]ethanone

C25H30N2O5 — CID 14528978

IUPAC1-[7-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-6-methoxy-3-methyl-1-benzofuran-2-yl]ethanone
SMILESCOc1ccc2c(C)c(C(C)=O)oc2c1OCC(O)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H30N2O5/c1-17-21-9-10-22(30-3)25(24(21)32-23(17)18(2)28)31-16-20(29)15-26-11-13-27(14-12-26)19-7-5-4-6-8-19/h4-10,20,29H,11-16H2,1-3H3
InChIKeySBYATNPUWSFGKP-UHFFFAOYSA-N
MW438.52 g/mol
LogP3.51
Rot. Bonds8

About 1-[7-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-6-methoxy-3-methyl-1-benzofuran-2-yl]ethanone

1-[7-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-6-methoxy-3-methyl-1-benzofuran-2-yl]ethanone (PubChem CID 14528978) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is 1-[7-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-6-methoxy-3-methyl-1-benzofuran-2-yl]ethanone.

Molecular Properties

Compound Name1-[7-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-6-methoxy-3-methyl-1-benzofuran-2-yl]ethanone
PubChem CID14528978
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name1-[7-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-6-methoxy-3-methyl-1-benzofuran-2-yl]ethanone
SMILESCOc1ccc2c(C)c(C(C)=O)oc2c1OCC(O)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H30N2O5/c1-17-21-9-10-22(30-3)25(24(21)32-23(17)18(2)28)31-16-20(29)15-26-11-13-27(14-12-26)19-7-5-4-6-8-19/h4-10,20,29H,11-16H2,1-3H3
InChIKeySBYATNPUWSFGKP-UHFFFAOYSA-N
XLogP3.51
TPSA75.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[7-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-6-methoxy-3-methyl-1-benzofuran-2-yl]ethanone with MolForge

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Related Compounds

1-[4-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-3-methoxyphenyl]ethanone
CID 991632
1-(2,6-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2882652
6-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-7-methoxychromen-2-one
CID 19927697
(2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1080818
(2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1217443
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol
CID 1325664
1-[2-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]ethanone
CID 1263693
1-[4-[4-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]piperazin-1-yl]phenyl]ethanone
CID 18081701
(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 7070608
(2R)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 735579
(2S)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2062296
1-[4-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 6493504

Frequently Asked Questions

What is the IUPAC name of 1-[7-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-6-methoxy-3-methyl-1-benzofuran-2-yl]ethanone?
The IUPAC name of 1-[7-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-6-methoxy-3-methyl-1-benzofuran-2-yl]ethanone (CID 14528978) is 1-[7-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-6-methoxy-3-methyl-1-benzofuran-2-yl]ethanone.
What is the SMILES notation for 1-[7-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-6-methoxy-3-methyl-1-benzofuran-2-yl]ethanone?
The canonical SMILES for 1-[7-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-6-methoxy-3-methyl-1-benzofuran-2-yl]ethanone is COc1ccc2c(C)c(C(C)=O)oc2c1OCC(O)CN1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-[7-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-6-methoxy-3-methyl-1-benzofuran-2-yl]ethanone?
The InChIKey is SBYATNPUWSFGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-17-21-9-10-22(30-3)25(24(21)32-23(17)18(2)28)31-16-20(29)15-26-11-13-27(14-12-26)19-7-5-4-6-8-19/h4-10,20,29H,11-16H2,1-3H3.
What are the key properties of 1-[7-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-6-methoxy-3-methyl-1-benzofuran-2-yl]ethanone?
1-[7-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-6-methoxy-3-methyl-1-benzofuran-2-yl]ethanone has a molecular weight of 438.52 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-6-methoxy-3-methyl-1-benzofuran-2-yl]ethanone is sourced from PubChem (CID 14528978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).