4-[4-[5-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]pentyl]piperazin-1-yl]phthalaldehyde

C37H35BrN2O5S — CID 142408010

IUPAC4-[4-[5-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]pentyl]piperazin-1-yl]phthalaldehyde
SMILESO=Cc1ccc(N2CCN(CCCCCOc3ccc(Oc4c(-c5ccc(Br)cc5)sc5cc(O)ccc45)cc3)CC2)cc1C=O
InChIInChI=1S/C37H35BrN2O5S/c38-29-7-4-26(5-8-29)37-36(34-15-10-31(43)23-35(34)46-37)45-33-13-11-32(12-14-33)44-21-3-1-2-16-39-17-19-40(20-18-39)30-9-6-27(24-41)28(22-30)25-42/h4-15,22-25,43H,1-3,16-21H2
InChIKeyZVJRQLNSQUOZFI-UHFFFAOYSA-N
MW699.67 g/mol
LogP8.82
Rot. Bonds13

About 4-[4-[5-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]pentyl]piperazin-1-yl]phthalaldehyde

4-[4-[5-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]pentyl]piperazin-1-yl]phthalaldehyde (PubChem CID 142408010) has the molecular formula C37H35BrN2O5S and a molecular weight of 699.67 g/mol. Its IUPAC name is 4-[4-[5-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]pentyl]piperazin-1-yl]phthalaldehyde.

Molecular Properties

Compound Name4-[4-[5-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]pentyl]piperazin-1-yl]phthalaldehyde
PubChem CID142408010
Molecular FormulaC37H35BrN2O5S
Molecular Weight699.67 g/mol
Exact Mass698.15
IUPAC Name4-[4-[5-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]pentyl]piperazin-1-yl]phthalaldehyde
SMILESO=Cc1ccc(N2CCN(CCCCCOc3ccc(Oc4c(-c5ccc(Br)cc5)sc5cc(O)ccc45)cc3)CC2)cc1C=O
InChIInChI=1S/C37H35BrN2O5S/c38-29-7-4-26(5-8-29)37-36(34-15-10-31(43)23-35(34)46-37)45-33-13-11-32(12-14-33)44-21-3-1-2-16-39-17-19-40(20-18-39)30-9-6-27(24-41)28(22-30)25-42/h4-15,22-25,43H,1-3,16-21H2
InChIKeyZVJRQLNSQUOZFI-UHFFFAOYSA-N
XLogP8.82
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.67
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide;propane
CID 142407719
2-(4-bromophenyl)-3-[4-[2-[4-(2,2-dimethoxyethyl)piperazin-1-yl]ethoxy]phenoxy]-1-benzothiophen-6-ol
CID 135261867
5-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 140899090
4-[6-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 159017184
2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[4-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]isoindole-1,3-dione
CID 170315785
3-[6-[4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propyl]piperazin-1-yl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 135278415
3-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]phenoxy]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol
CID 56961799
2-[4-[1-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propan-2-yl]piperazin-1-yl]acetic acid
CID 135278339
tert-butyl 4-[2-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazine-1-carboxylate
CID 140899173
4-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]phenol
CID 8691218
fluoro 4-[3-[4-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]piperidin-1-yl]azetidin-1-yl]-2-formylbenzoate
CID 142407960
4-[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
CID 21253271

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]pentyl]piperazin-1-yl]phthalaldehyde?
The IUPAC name of 4-[4-[5-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]pentyl]piperazin-1-yl]phthalaldehyde (CID 142408010) is 4-[4-[5-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]pentyl]piperazin-1-yl]phthalaldehyde.
What is the SMILES notation for 4-[4-[5-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]pentyl]piperazin-1-yl]phthalaldehyde?
The canonical SMILES for 4-[4-[5-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]pentyl]piperazin-1-yl]phthalaldehyde is O=Cc1ccc(N2CCN(CCCCCOc3ccc(Oc4c(-c5ccc(Br)cc5)sc5cc(O)ccc45)cc3)CC2)cc1C=O.
What is the InChIKey of 4-[4-[5-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]pentyl]piperazin-1-yl]phthalaldehyde?
The InChIKey is ZVJRQLNSQUOZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35BrN2O5S/c38-29-7-4-26(5-8-29)37-36(34-15-10-31(43)23-35(34)46-37)45-33-13-11-32(12-14-33)44-21-3-1-2-16-39-17-19-40(20-18-39)30-9-6-27(24-41)28(22-30)25-42/h4-15,22-25,43H,1-3,16-21H2.
What are the key properties of 4-[4-[5-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]pentyl]piperazin-1-yl]phthalaldehyde?
4-[4-[5-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]pentyl]piperazin-1-yl]phthalaldehyde has a molecular weight of 699.67 g/mol, XLogP of 8.82, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]pentyl]piperazin-1-yl]phthalaldehyde is sourced from PubChem (CID 142408010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).