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

C48H46O10 — CID 10485399

IUPACethyl 2-[6-ethoxycarbonyl-2-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-methoxy-4,5-bis(phenylmethoxy)benzoate
SMILESCCOC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OC)c1-c1c(C(=O)OCC)cc(OCc2ccccc2)c(OCc2ccccc2)c1OC
InChIInChI=1S/C48H46O10/c1-5-53-47(49)37-27-39(55-29-33-19-11-7-12-20-33)43(57-31-35-23-15-9-16-24-35)45(51-3)41(37)42-38(48(50)54-6-2)28-40(56-30-34-21-13-8-14-22-34)44(46(42)52-4)58-32-36-25-17-10-18-26-36/h7-28H,5-6,29-32H2,1-4H3
InChIKeyWQOKOKWQVQDJMS-UHFFFAOYSA-N
MW782.89 g/mol
LogP10.04
Rot. Bonds19

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

ethyl 2-[6-ethoxycarbonyl-2-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-methoxy-4,5-bis(phenylmethoxy)benzoate (PubChem CID 10485399) has the molecular formula C48H46O10 and a molecular weight of 782.89 g/mol. Its IUPAC name is ethyl 2-[6-ethoxycarbonyl-2-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-methoxy-4,5-bis(phenylmethoxy)benzoate.

Molecular Properties

Compound Nameethyl 2-[6-ethoxycarbonyl-2-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-methoxy-4,5-bis(phenylmethoxy)benzoate
PubChem CID10485399
Molecular FormulaC48H46O10
Molecular Weight782.89 g/mol
Exact Mass782.31
IUPAC Nameethyl 2-[6-ethoxycarbonyl-2-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-methoxy-4,5-bis(phenylmethoxy)benzoate
SMILESCCOC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OC)c1-c1c(C(=O)OCC)cc(OCc2ccccc2)c(OCc2ccccc2)c1OC
InChIInChI=1S/C48H46O10/c1-5-53-47(49)37-27-39(55-29-33-19-11-7-12-20-33)43(57-31-35-23-15-9-16-24-35)45(51-3)41(37)42-38(48(50)54-6-2)28-40(56-30-34-21-13-8-14-22-34)44(46(42)52-4)58-32-36-25-17-10-18-26-36/h7-28H,5-6,29-32H2,1-4H3
InChIKeyWQOKOKWQVQDJMS-UHFFFAOYSA-N
XLogP10.04
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.89
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[6-ethoxycarbonyl-2-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-methoxy-4,5-bis(phenylmethoxy)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-ethoxycarbonyl-2-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-methoxy-4,5-bis(phenylmethoxy)benzoate?
The IUPAC name of ethyl 2-[6-ethoxycarbonyl-2-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-methoxy-4,5-bis(phenylmethoxy)benzoate (CID 10485399) is ethyl 2-[6-ethoxycarbonyl-2-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-methoxy-4,5-bis(phenylmethoxy)benzoate.
What is the SMILES notation for ethyl 2-[6-ethoxycarbonyl-2-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-methoxy-4,5-bis(phenylmethoxy)benzoate?
The canonical SMILES for ethyl 2-[6-ethoxycarbonyl-2-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-methoxy-4,5-bis(phenylmethoxy)benzoate is CCOC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OC)c1-c1c(C(=O)OCC)cc(OCc2ccccc2)c(OCc2ccccc2)c1OC.
What is the InChIKey of ethyl 2-[6-ethoxycarbonyl-2-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-methoxy-4,5-bis(phenylmethoxy)benzoate?
The InChIKey is WQOKOKWQVQDJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46O10/c1-5-53-47(49)37-27-39(55-29-33-19-11-7-12-20-33)43(57-31-35-23-15-9-16-24-35)45(51-3)41(37)42-38(48(50)54-6-2)28-40(56-30-34-21-13-8-14-22-34)44(46(42)52-4)58-32-36-25-17-10-18-26-36/h7-28H,5-6,29-32H2,1-4H3.
What are the key properties of ethyl 2-[6-ethoxycarbonyl-2-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-methoxy-4,5-bis(phenylmethoxy)benzoate?
ethyl 2-[6-ethoxycarbonyl-2-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-methoxy-4,5-bis(phenylmethoxy)benzoate has a molecular weight of 782.89 g/mol, XLogP of 10.04, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-ethoxycarbonyl-2-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-methoxy-4,5-bis(phenylmethoxy)benzoate is sourced from PubChem (CID 10485399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).