[4-[2-[4-[1-[4-[1-(4-methoxyphenyl)-3-oxo-2-phenylisoindol-1-yl]phenoxy]-2-oxoethoxy]phenyl]propan-2-yl]phenyl] acetate

C46H39NO7 — CID 163639003

IUPAC[4-[2-[4-[1-[4-[1-(4-methoxyphenyl)-3-oxo-2-phenylisoindol-1-yl]phenoxy]-2-oxoethoxy]phenyl]propan-2-yl]phenyl] acetate
SMILESCOc1ccc(C2(c3ccc(OC(C=O)Oc4ccc(C(C)(C)c5ccc(OC(C)=O)cc5)cc4)cc3)c3ccccc3C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C46H39NO7/c1-31(49)52-38-24-14-32(15-25-38)45(2,3)33-16-26-39(27-17-33)53-43(30-48)54-40-28-20-35(21-29-40)46(34-18-22-37(51-4)23-19-34)42-13-9-8-12-41(42)44(50)47(46)36-10-6-5-7-11-36/h5-30,43H,1-4H3
InChIKeyICPCAQPWXQFLBR-UHFFFAOYSA-N
MW717.82 g/mol
LogP8.88
Rot. Bonds12

About [4-[2-[4-[1-[4-[1-(4-methoxyphenyl)-3-oxo-2-phenylisoindol-1-yl]phenoxy]-2-oxoethoxy]phenyl]propan-2-yl]phenyl] acetate

[4-[2-[4-[1-[4-[1-(4-methoxyphenyl)-3-oxo-2-phenylisoindol-1-yl]phenoxy]-2-oxoethoxy]phenyl]propan-2-yl]phenyl] acetate (PubChem CID 163639003) has the molecular formula C46H39NO7 and a molecular weight of 717.82 g/mol. Its IUPAC name is [4-[2-[4-[1-[4-[1-(4-methoxyphenyl)-3-oxo-2-phenylisoindol-1-yl]phenoxy]-2-oxoethoxy]phenyl]propan-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-[4-[1-[4-[1-(4-methoxyphenyl)-3-oxo-2-phenylisoindol-1-yl]phenoxy]-2-oxoethoxy]phenyl]propan-2-yl]phenyl] acetate
PubChem CID163639003
Molecular FormulaC46H39NO7
Molecular Weight717.82 g/mol
Exact Mass717.27
IUPAC Name[4-[2-[4-[1-[4-[1-(4-methoxyphenyl)-3-oxo-2-phenylisoindol-1-yl]phenoxy]-2-oxoethoxy]phenyl]propan-2-yl]phenyl] acetate
SMILESCOc1ccc(C2(c3ccc(OC(C=O)Oc4ccc(C(C)(C)c5ccc(OC(C)=O)cc5)cc4)cc3)c3ccccc3C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C46H39NO7/c1-31(49)52-38-24-14-32(15-25-38)45(2,3)33-16-26-39(27-17-33)53-43(30-48)54-40-28-20-35(21-29-40)46(34-18-22-37(51-4)23-19-34)42-13-9-8-12-41(42)44(50)47(46)36-10-6-5-7-11-36/h5-30,43H,1-4H3
InChIKeyICPCAQPWXQFLBR-UHFFFAOYSA-N
XLogP8.88
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.82
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(4-methoxyphenyl)-3,3'-dioxo-1,1'-spirobi[isoindole]-2'-yl]phenyl] acetate
CID 89397450
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 22947159
ethynyl [4-[1-(4-methylphenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] carbonate
CID 144664561
ethane;methane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 159845877
1,1-bis(4-methoxyphenyl)-3-methylidene-2-phenylisoindole
CID 139396097
[4-[1-(4-cyanatophenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] cyanate
CID 141498623
methane;[4-[1-(4-methoxyphenyl)-1-phenylethyl]phenyl] acetate
CID 157158688
benzene;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;bis(propan-2-one)
CID 159006703
[4-[2-[4-[4-[4-[9-[4-(4-methoxyphenyl)phenyl]fluoren-9-yl]phenyl]phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate
CID 89403263
[4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate;phenyl acetate;propan-2-one
CID 159781668
[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] benzoate
CID 22959507
[4-[1-(4-cyanatophenyl)-2-(4-methylphenyl)-3-oxoisoindol-1-yl]phenyl] cyanate
CID 141498622

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[1-[4-[1-(4-methoxyphenyl)-3-oxo-2-phenylisoindol-1-yl]phenoxy]-2-oxoethoxy]phenyl]propan-2-yl]phenyl] acetate?
The IUPAC name of [4-[2-[4-[1-[4-[1-(4-methoxyphenyl)-3-oxo-2-phenylisoindol-1-yl]phenoxy]-2-oxoethoxy]phenyl]propan-2-yl]phenyl] acetate (CID 163639003) is [4-[2-[4-[1-[4-[1-(4-methoxyphenyl)-3-oxo-2-phenylisoindol-1-yl]phenoxy]-2-oxoethoxy]phenyl]propan-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[2-[4-[1-[4-[1-(4-methoxyphenyl)-3-oxo-2-phenylisoindol-1-yl]phenoxy]-2-oxoethoxy]phenyl]propan-2-yl]phenyl] acetate?
The canonical SMILES for [4-[2-[4-[1-[4-[1-(4-methoxyphenyl)-3-oxo-2-phenylisoindol-1-yl]phenoxy]-2-oxoethoxy]phenyl]propan-2-yl]phenyl] acetate is COc1ccc(C2(c3ccc(OC(C=O)Oc4ccc(C(C)(C)c5ccc(OC(C)=O)cc5)cc4)cc3)c3ccccc3C(=O)N2c2ccccc2)cc1.
What is the InChIKey of [4-[2-[4-[1-[4-[1-(4-methoxyphenyl)-3-oxo-2-phenylisoindol-1-yl]phenoxy]-2-oxoethoxy]phenyl]propan-2-yl]phenyl] acetate?
The InChIKey is ICPCAQPWXQFLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39NO7/c1-31(49)52-38-24-14-32(15-25-38)45(2,3)33-16-26-39(27-17-33)53-43(30-48)54-40-28-20-35(21-29-40)46(34-18-22-37(51-4)23-19-34)42-13-9-8-12-41(42)44(50)47(46)36-10-6-5-7-11-36/h5-30,43H,1-4H3.
What are the key properties of [4-[2-[4-[1-[4-[1-(4-methoxyphenyl)-3-oxo-2-phenylisoindol-1-yl]phenoxy]-2-oxoethoxy]phenyl]propan-2-yl]phenyl] acetate?
[4-[2-[4-[1-[4-[1-(4-methoxyphenyl)-3-oxo-2-phenylisoindol-1-yl]phenoxy]-2-oxoethoxy]phenyl]propan-2-yl]phenyl] acetate has a molecular weight of 717.82 g/mol, XLogP of 8.88, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[1-[4-[1-(4-methoxyphenyl)-3-oxo-2-phenylisoindol-1-yl]phenoxy]-2-oxoethoxy]phenyl]propan-2-yl]phenyl] acetate is sourced from PubChem (CID 163639003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).