[4-[[5-[(4-benzoylphenyl)methoxy-phenylmethoxy]pentoxy-phenylmethoxy]methyl]phenyl]-phenylmethanone

C47H44O6 — CID 153324958

IUPAC[4-[[5-[(4-benzoylphenyl)methoxy-phenylmethoxy]pentoxy-phenylmethoxy]methyl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(COC(OCCCCCOC(OCc2ccc(C(=O)c3ccccc3)cc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C47H44O6/c48-44(38-16-6-1-7-17-38)40-28-24-36(25-29-40)34-52-46(42-20-10-3-11-21-42)50-32-14-5-15-33-51-47(43-22-12-4-13-23-43)53-35-37-26-30-41(31-27-37)45(49)39-18-8-2-9-19-39/h1-4,6-13,16-31,46-47H,5,14-15,32-35H2
InChIKeyAGJSUFCSNDBAPZ-UHFFFAOYSA-N
MW704.86 g/mol
LogP10.48
Rot. Bonds20

About [4-[[5-[(4-benzoylphenyl)methoxy-phenylmethoxy]pentoxy-phenylmethoxy]methyl]phenyl]-phenylmethanone

[4-[[5-[(4-benzoylphenyl)methoxy-phenylmethoxy]pentoxy-phenylmethoxy]methyl]phenyl]-phenylmethanone (PubChem CID 153324958) has the molecular formula C47H44O6 and a molecular weight of 704.86 g/mol. Its IUPAC name is [4-[[5-[(4-benzoylphenyl)methoxy-phenylmethoxy]pentoxy-phenylmethoxy]methyl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[[5-[(4-benzoylphenyl)methoxy-phenylmethoxy]pentoxy-phenylmethoxy]methyl]phenyl]-phenylmethanone
PubChem CID153324958
Molecular FormulaC47H44O6
Molecular Weight704.86 g/mol
Exact Mass704.31
IUPAC Name[4-[[5-[(4-benzoylphenyl)methoxy-phenylmethoxy]pentoxy-phenylmethoxy]methyl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(COC(OCCCCCOC(OCc2ccc(C(=O)c3ccccc3)cc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C47H44O6/c48-44(38-16-6-1-7-17-38)40-28-24-36(25-29-40)34-52-46(42-20-10-3-11-21-42)50-32-14-5-15-33-51-47(43-22-12-4-13-23-43)53-35-37-26-30-41(31-27-37)45(49)39-18-8-2-9-19-39/h1-4,6-13,16-31,46-47H,5,14-15,32-35H2
InChIKeyAGJSUFCSNDBAPZ-UHFFFAOYSA-N
XLogP10.48
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.86
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(hydroperoxymethyl)phenyl]-phenylmethanone
CID 140726155
2-[5-(4-benzoylphenyl)pentoxy]-1,3-diphenylpropane-1,3-dione
CID 175330596
phenyl-[4-(3-phenyl-1-phenylmethoxypropyl)phenyl]methanone
CID 102460465
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
didecoxymethylbenzene
CID 150039155
[4-(phenoxymethyl)phenyl]-phenylmethanone
CID 1262878
(4-benzoylphenyl)methyl carbonochloridate
CID 10912734
[phenyl(phenylmethoxy)methyl] dihydrogen phosphate
CID 67285641
bis(5-methylhex-5-enoxy)methylbenzene
CID 134837697
diphenylmethanone
CID 3102
[4-[hydroxy(phenyl)methyl]phenyl]-(4-octoxyphenyl)methanone
CID 57009230
4-[bis(phenylmethoxy)methyl]benzaldehyde
CID 54422939

Frequently Asked Questions

What is the IUPAC name of [4-[[5-[(4-benzoylphenyl)methoxy-phenylmethoxy]pentoxy-phenylmethoxy]methyl]phenyl]-phenylmethanone?
The IUPAC name of [4-[[5-[(4-benzoylphenyl)methoxy-phenylmethoxy]pentoxy-phenylmethoxy]methyl]phenyl]-phenylmethanone (CID 153324958) is [4-[[5-[(4-benzoylphenyl)methoxy-phenylmethoxy]pentoxy-phenylmethoxy]methyl]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[[5-[(4-benzoylphenyl)methoxy-phenylmethoxy]pentoxy-phenylmethoxy]methyl]phenyl]-phenylmethanone?
The canonical SMILES for [4-[[5-[(4-benzoylphenyl)methoxy-phenylmethoxy]pentoxy-phenylmethoxy]methyl]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(COC(OCCCCCOC(OCc2ccc(C(=O)c3ccccc3)cc2)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-[[5-[(4-benzoylphenyl)methoxy-phenylmethoxy]pentoxy-phenylmethoxy]methyl]phenyl]-phenylmethanone?
The InChIKey is AGJSUFCSNDBAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44O6/c48-44(38-16-6-1-7-17-38)40-28-24-36(25-29-40)34-52-46(42-20-10-3-11-21-42)50-32-14-5-15-33-51-47(43-22-12-4-13-23-43)53-35-37-26-30-41(31-27-37)45(49)39-18-8-2-9-19-39/h1-4,6-13,16-31,46-47H,5,14-15,32-35H2.
What are the key properties of [4-[[5-[(4-benzoylphenyl)methoxy-phenylmethoxy]pentoxy-phenylmethoxy]methyl]phenyl]-phenylmethanone?
[4-[[5-[(4-benzoylphenyl)methoxy-phenylmethoxy]pentoxy-phenylmethoxy]methyl]phenyl]-phenylmethanone has a molecular weight of 704.86 g/mol, XLogP of 10.48, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[(4-benzoylphenyl)methoxy-phenylmethoxy]pentoxy-phenylmethoxy]methyl]phenyl]-phenylmethanone is sourced from PubChem (CID 153324958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).