furan-2-ylmethyl 3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]benzoate

C54H46O9 — CID 126609644

IUPACfuran-2-ylmethyl 3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]benzoate
SMILESO=C(OCc1ccco1)c1cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)c1
InChIInChI=1S/C54H46O9/c55-54(63-39-47-22-13-23-56-47)46-28-52(61-37-44-24-48(57-33-40-14-5-1-6-15-40)30-49(25-44)58-34-41-16-7-2-8-17-41)32-53(29-46)62-38-45-26-50(59-35-42-18-9-3-10-19-42)31-51(27-45)60-36-43-20-11-4-12-21-43/h1-32H,33-39H2
InChIKeyIFNUNMMMVTWBOR-UHFFFAOYSA-N
MW838.95 g/mol
LogP12.11
Rot. Bonds21

About furan-2-ylmethyl 3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]benzoate

furan-2-ylmethyl 3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]benzoate (PubChem CID 126609644) has the molecular formula C54H46O9 and a molecular weight of 838.95 g/mol. Its IUPAC name is furan-2-ylmethyl 3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]benzoate.

Molecular Properties

Compound Namefuran-2-ylmethyl 3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]benzoate
PubChem CID126609644
Molecular FormulaC54H46O9
Molecular Weight838.95 g/mol
Exact Mass838.31
IUPAC Namefuran-2-ylmethyl 3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]benzoate
SMILESO=C(OCc1ccco1)c1cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)c1
InChIInChI=1S/C54H46O9/c55-54(63-39-47-22-13-23-56-47)46-28-52(61-37-44-24-48(57-33-40-14-5-1-6-15-40)30-49(25-44)58-34-41-16-7-2-8-17-41)32-53(29-46)62-38-45-26-50(59-35-42-18-9-3-10-19-42)31-51(27-45)60-36-43-20-11-4-12-21-43/h1-32H,33-39H2
InChIKeyIFNUNMMMVTWBOR-UHFFFAOYSA-N
XLogP12.11
TPSA94.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.95
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze furan-2-ylmethyl 3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]benzoate with MolForge

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Related Compounds

benzyl 3,5-bis(phenylmethoxy)benzoate;3,5-dihydroxybenzoic acid
CID 158844750
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
furan-2-ylmethyl 3-(difluoromethoxy)benzoate
CID 2309813
3,5-bis(phenylmethoxy)benzoate
CID 6986896
[3,5-bis[[3,5-bis[(4-benzoylphenyl)methoxy]phenyl]methoxy]phenyl]methyl naphthalene-2-carboxylate
CID 101399905
methyl 3-(hydroxymethyl)-5-phenylmethoxybenzoate
CID 24813623
[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methanamine
CID 101273679
[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methanol
CID 15385707
benzyl 2-(furan-2-yl)acetate
CID 11447250
benzyl 2,3-diamino-5-phenylmethoxybenzoate
CID 66940596
benzyl 3-hydroxy-5-[2-[2-(3-hydroxy-5-phenylmethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate
CID 146540375

Frequently Asked Questions

What is the IUPAC name of furan-2-ylmethyl 3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]benzoate?
The IUPAC name of furan-2-ylmethyl 3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]benzoate (CID 126609644) is furan-2-ylmethyl 3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]benzoate.
What is the SMILES notation for furan-2-ylmethyl 3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]benzoate?
The canonical SMILES for furan-2-ylmethyl 3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]benzoate is O=C(OCc1ccco1)c1cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)c1.
What is the InChIKey of furan-2-ylmethyl 3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]benzoate?
The InChIKey is IFNUNMMMVTWBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46O9/c55-54(63-39-47-22-13-23-56-47)46-28-52(61-37-44-24-48(57-33-40-14-5-1-6-15-40)30-49(25-44)58-34-41-16-7-2-8-17-41)32-53(29-46)62-38-45-26-50(59-35-42-18-9-3-10-19-42)31-51(27-45)60-36-43-20-11-4-12-21-43/h1-32H,33-39H2.
What are the key properties of furan-2-ylmethyl 3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]benzoate?
furan-2-ylmethyl 3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]benzoate has a molecular weight of 838.95 g/mol, XLogP of 12.11, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-ylmethyl 3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]benzoate is sourced from PubChem (CID 126609644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).