bis[4-[2-[4-(4-aminophenoxy)-2-phenoxyphenyl]propan-2-yl]phenyl]methanone

C55H48N2O5 — CID 67683223

IUPACbis[4-[2-[4-(4-aminophenoxy)-2-phenoxyphenyl]propan-2-yl]phenyl]methanone
SMILESCC(C)(c1ccc(C(=O)c2ccc(C(C)(C)c3ccc(Oc4ccc(N)cc4)cc3Oc3ccccc3)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1Oc1ccccc1
InChIInChI=1S/C55H48N2O5/c1-54(2,49-33-31-47(59-45-27-23-41(56)24-28-45)35-51(49)61-43-11-7-5-8-12-43)39-19-15-37(16-20-39)53(58)38-17-21-40(22-18-38)55(3,4)50-34-32-48(60-46-29-25-42(57)26-30-46)36-52(50)62-44-13-9-6-10-14-44/h5-36H,56-57H2,1-4H3
InChIKeyATYHNIGDFPWQQL-UHFFFAOYSA-N
MW817.00 g/mol
LogP13.90
Rot. Bonds14

About bis[4-[2-[4-(4-aminophenoxy)-2-phenoxyphenyl]propan-2-yl]phenyl]methanone

bis[4-[2-[4-(4-aminophenoxy)-2-phenoxyphenyl]propan-2-yl]phenyl]methanone (PubChem CID 67683223) has the molecular formula C55H48N2O5 and a molecular weight of 817.00 g/mol. Its IUPAC name is bis[4-[2-[4-(4-aminophenoxy)-2-phenoxyphenyl]propan-2-yl]phenyl]methanone.

Molecular Properties

Compound Namebis[4-[2-[4-(4-aminophenoxy)-2-phenoxyphenyl]propan-2-yl]phenyl]methanone
PubChem CID67683223
Molecular FormulaC55H48N2O5
Molecular Weight817.00 g/mol
Exact Mass816.36
IUPAC Namebis[4-[2-[4-(4-aminophenoxy)-2-phenoxyphenyl]propan-2-yl]phenyl]methanone
SMILESCC(C)(c1ccc(C(=O)c2ccc(C(C)(C)c3ccc(Oc4ccc(N)cc4)cc3Oc3ccccc3)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1Oc1ccccc1
InChIInChI=1S/C55H48N2O5/c1-54(2,49-33-31-47(59-45-27-23-41(56)24-28-45)35-51(49)61-43-11-7-5-8-12-43)39-19-15-37(16-20-39)53(58)38-17-21-40(22-18-38)55(3,4)50-34-32-48(60-46-29-25-42(57)26-30-46)36-52(50)62-44-13-9-6-10-14-44/h5-36H,56-57H2,1-4H3
InChIKeyATYHNIGDFPWQQL-UHFFFAOYSA-N
XLogP13.90
TPSA106.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.00
LogP ≤ 513.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;bis(4-aminophenyl)methanone
CID 175338942
[4-[4-[2-[4-(4-benzoylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-phenylmethanone
CID 70475696
bis[4-[3-[2-(3-aminophenyl)propan-2-yl]phenoxy]phenyl]methanone
CID 22415190
[4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]methanone
CID 90444002
[4-[4-(4-aminophenoxy)phenoxy]phenyl]-(4-aminophenyl)methanone
CID 58298849
ethane;[4-(4-phenoxybenzoyl)phenyl]-(4-phenoxyphenyl)methanone
CID 142280871
bis[4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]methanone;methane
CID 159686402
triphenyl-[4-[4-[4-[2-[4-[4-(4-triphenylphosphaniumylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]phosphanium dichloride
CID 169426235
bis[4-(4-tert-butylphenoxy)phenyl]methanone
CID 130415299
bis[4-(2-phenoxyphenoxy)phenyl]methanone
CID 19849453
[3,5-bis(4-phenoxybenzoyl)phenyl]-(4-phenoxyphenyl)methanone
CID 11571089
[4-[4-[2-(4-aminophenoxy)benzoyl]phenoxy]phenyl]-[2-(4-aminophenoxy)phenyl]methanone
CID 70183152

Frequently Asked Questions

What is the IUPAC name of bis[4-[2-[4-(4-aminophenoxy)-2-phenoxyphenyl]propan-2-yl]phenyl]methanone?
The IUPAC name of bis[4-[2-[4-(4-aminophenoxy)-2-phenoxyphenyl]propan-2-yl]phenyl]methanone (CID 67683223) is bis[4-[2-[4-(4-aminophenoxy)-2-phenoxyphenyl]propan-2-yl]phenyl]methanone.
What is the SMILES notation for bis[4-[2-[4-(4-aminophenoxy)-2-phenoxyphenyl]propan-2-yl]phenyl]methanone?
The canonical SMILES for bis[4-[2-[4-(4-aminophenoxy)-2-phenoxyphenyl]propan-2-yl]phenyl]methanone is CC(C)(c1ccc(C(=O)c2ccc(C(C)(C)c3ccc(Oc4ccc(N)cc4)cc3Oc3ccccc3)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1Oc1ccccc1.
What is the InChIKey of bis[4-[2-[4-(4-aminophenoxy)-2-phenoxyphenyl]propan-2-yl]phenyl]methanone?
The InChIKey is ATYHNIGDFPWQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H48N2O5/c1-54(2,49-33-31-47(59-45-27-23-41(56)24-28-45)35-51(49)61-43-11-7-5-8-12-43)39-19-15-37(16-20-39)53(58)38-17-21-40(22-18-38)55(3,4)50-34-32-48(60-46-29-25-42(57)26-30-46)36-52(50)62-44-13-9-6-10-14-44/h5-36H,56-57H2,1-4H3.
What are the key properties of bis[4-[2-[4-(4-aminophenoxy)-2-phenoxyphenyl]propan-2-yl]phenyl]methanone?
bis[4-[2-[4-(4-aminophenoxy)-2-phenoxyphenyl]propan-2-yl]phenyl]methanone has a molecular weight of 817.00 g/mol, XLogP of 13.90, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[2-[4-(4-aminophenoxy)-2-phenoxyphenyl]propan-2-yl]phenyl]methanone is sourced from PubChem (CID 67683223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).