3-O-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methyl] 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C59H52O10 — CID 101427832

IUPAC3-O-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methyl] 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OCc2cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)c2)C2C=CC1C2
InChIInChI=1S/C59H52O10/c1-62-58(60)56-48-22-23-49(30-48)57(56)59(61)69-40-47-28-54(67-38-45-24-50(63-34-41-14-6-2-7-15-41)31-51(25-45)64-35-42-16-8-3-9-17-42)33-55(29-47)68-39-46-26-52(65-36-43-18-10-4-11-19-43)32-53(27-46)66-37-44-20-12-5-13-21-44/h2-29,31-33,48-49H,30,34-40H2,1H3
InChIKeyAXZVJWCEHVVCGF-UHFFFAOYSA-N
MW921.06 g/mol
LogP11.88
Rot. Bonds22

About 3-O-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methyl] 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

3-O-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methyl] 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 101427832) has the molecular formula C59H52O10 and a molecular weight of 921.06 g/mol. Its IUPAC name is 3-O-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methyl] 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methyl] 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID101427832
Molecular FormulaC59H52O10
Molecular Weight921.06 g/mol
Exact Mass920.36
IUPAC Name3-O-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methyl] 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OCc2cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)c2)C2C=CC1C2
InChIInChI=1S/C59H52O10/c1-62-58(60)56-48-22-23-49(30-48)57(56)59(61)69-40-47-28-54(67-38-45-24-50(63-34-41-14-6-2-7-15-41)31-51(25-45)64-35-42-16-8-3-9-17-42)33-55(29-47)68-39-46-26-52(65-36-43-18-10-4-11-19-43)32-53(27-46)66-37-44-20-12-5-13-21-44/h2-29,31-33,48-49H,30,34-40H2,1H3
InChIKeyAXZVJWCEHVVCGF-UHFFFAOYSA-N
XLogP11.88
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.06
LogP ≤ 511.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-O-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methyl] 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate with MolForge

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Related Compounds

3-O-[[3,5-bis(phenylmethoxy)phenyl]methyl] 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 101427831
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
methyl 3-(hydroxymethyl)-5-phenylmethoxybenzoate
CID 24813623
benzyl 3,5-bis(phenylmethoxy)benzoate;3,5-dihydroxybenzoic acid
CID 158844750
methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
CID 54529309
methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
[3,5-bis[[3,5-bis[(4-benzoylphenyl)methoxy]phenyl]methoxy]phenyl]methyl naphthalene-2-carboxylate
CID 101399905
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
methyl 3-chloro-5-phenylmethoxybenzoate
CID 70086004
methyl 2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoate
CID 22241445
[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methanol
CID 15385707
[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methanamine
CID 101273679

Frequently Asked Questions

What is the IUPAC name of 3-O-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methyl] 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of 3-O-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methyl] 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 101427832) is 3-O-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methyl] 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for 3-O-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methyl] 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for 3-O-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methyl] 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OCc2cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)c2)C2C=CC1C2.
What is the InChIKey of 3-O-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methyl] 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is AXZVJWCEHVVCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H52O10/c1-62-58(60)56-48-22-23-49(30-48)57(56)59(61)69-40-47-28-54(67-38-45-24-50(63-34-41-14-6-2-7-15-41)31-51(25-45)64-35-42-16-8-3-9-17-42)33-55(29-47)68-39-46-26-52(65-36-43-18-10-4-11-19-43)32-53(27-46)66-37-44-20-12-5-13-21-44/h2-29,31-33,48-49H,30,34-40H2,1H3.
What are the key properties of 3-O-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methyl] 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
3-O-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methyl] 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 921.06 g/mol, XLogP of 11.88, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methyl] 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 101427832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).