[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

Sucrose octabenzoate
CID 25113553
beta-D-Glucopyranose, pentabenzoate
CID 11767681
(1R)-(+)-1-Phenyl-1,2-ethandiyl-bis(4-(trans-4-pentylcyclohe xyl)-benzoat)
CID 57719999
Ethanone, 1,2-diphenyl-2-((tetrahydro-2H-pyran-2-yl)oxy)-
CID 103509
(2E,6E)-2,6-bis[[4-(diethoxymethyl)phenyl]methylidene]cyclohexan-1-one
CID 90645106
(2E)-2-[[4-(diethoxymethyl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
CID 90645114
1,2,3,4,6-Penta-O-benzoyl-alpha-D-glucopyranose
CID 10930521
methyl 2,3,4,6-tetra-O-benzoyl-alpha-d-galacto-pyranoside
CID 13846495
alpha-d-Arabinose tetrabenzoate
CID 266058
[3-[4-(2,2-Dimethylpropanoyl)benzoyl]oxy-2,2-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]propyl] 4-(2,2-dimethylpropanoyl)benzoate
CID 10843367
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 13846496
beta-D-Fructofuranosyl
CID 16129839

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).