methyl 3-methoxy-2-[2-methoxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)phenyl]-4,5-bis(phenylmethoxy)benzoate

C46H42O10 — CID 14931460

IUPACmethyl 3-methoxy-2-[2-methoxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)phenyl]-4,5-bis(phenylmethoxy)benzoate
SMILESCOC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OC)c1-c1c(C(=O)OC)cc(OCc2ccccc2)c(OCc2ccccc2)c1OC
InChIInChI=1S/C46H42O10/c1-49-43-39(35(45(47)51-3)25-37(53-27-31-17-9-5-10-18-31)41(43)55-29-33-21-13-7-14-22-33)40-36(46(48)52-4)26-38(54-28-32-19-11-6-12-20-32)42(44(40)50-2)56-30-34-23-15-8-16-24-34/h5-26H,27-30H2,1-4H3
InChIKeyQXJCSQBANHZLKH-UHFFFAOYSA-N
MW754.83 g/mol
LogP9.26
Rot. Bonds17

About methyl 3-methoxy-2-[2-methoxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)phenyl]-4,5-bis(phenylmethoxy)benzoate

methyl 3-methoxy-2-[2-methoxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)phenyl]-4,5-bis(phenylmethoxy)benzoate (PubChem CID 14931460) has the molecular formula C46H42O10 and a molecular weight of 754.83 g/mol. Its IUPAC name is methyl 3-methoxy-2-[2-methoxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)phenyl]-4,5-bis(phenylmethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-methoxy-2-[2-methoxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)phenyl]-4,5-bis(phenylmethoxy)benzoate
PubChem CID14931460
Molecular FormulaC46H42O10
Molecular Weight754.83 g/mol
Exact Mass754.28
IUPAC Namemethyl 3-methoxy-2-[2-methoxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)phenyl]-4,5-bis(phenylmethoxy)benzoate
SMILESCOC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OC)c1-c1c(C(=O)OC)cc(OCc2ccccc2)c(OCc2ccccc2)c1OC
InChIInChI=1S/C46H42O10/c1-49-43-39(35(45(47)51-3)25-37(53-27-31-17-9-5-10-18-31)41(43)55-29-33-21-13-7-14-22-33)40-36(46(48)52-4)26-38(54-28-32-19-11-6-12-20-32)42(44(40)50-2)56-30-34-23-15-8-16-24-34/h5-26H,27-30H2,1-4H3
InChIKeyQXJCSQBANHZLKH-UHFFFAOYSA-N
XLogP9.26
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.83
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-2-[2-methoxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)phenyl]-4,5-bis(phenylmethoxy)benzoate?
The IUPAC name of methyl 3-methoxy-2-[2-methoxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)phenyl]-4,5-bis(phenylmethoxy)benzoate (CID 14931460) is methyl 3-methoxy-2-[2-methoxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)phenyl]-4,5-bis(phenylmethoxy)benzoate.
What is the SMILES notation for methyl 3-methoxy-2-[2-methoxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)phenyl]-4,5-bis(phenylmethoxy)benzoate?
The canonical SMILES for methyl 3-methoxy-2-[2-methoxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)phenyl]-4,5-bis(phenylmethoxy)benzoate is COC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OC)c1-c1c(C(=O)OC)cc(OCc2ccccc2)c(OCc2ccccc2)c1OC.
What is the InChIKey of methyl 3-methoxy-2-[2-methoxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)phenyl]-4,5-bis(phenylmethoxy)benzoate?
The InChIKey is QXJCSQBANHZLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42O10/c1-49-43-39(35(45(47)51-3)25-37(53-27-31-17-9-5-10-18-31)41(43)55-29-33-21-13-7-14-22-33)40-36(46(48)52-4)26-38(54-28-32-19-11-6-12-20-32)42(44(40)50-2)56-30-34-23-15-8-16-24-34/h5-26H,27-30H2,1-4H3.
What are the key properties of methyl 3-methoxy-2-[2-methoxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)phenyl]-4,5-bis(phenylmethoxy)benzoate?
methyl 3-methoxy-2-[2-methoxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)phenyl]-4,5-bis(phenylmethoxy)benzoate has a molecular weight of 754.83 g/mol, XLogP of 9.26, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-2-[2-methoxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)phenyl]-4,5-bis(phenylmethoxy)benzoate is sourced from PubChem (CID 14931460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).