ethyl 4-[[2-[[1-[(4-ethoxycarbonylphenyl)methyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]oxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl]methyl]benzoate

C48H58O5 — CID 67916359

IUPACethyl 4-[[2-[[1-[(4-ethoxycarbonylphenyl)methyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]oxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(Cc2c(Oc3ccc4c(c3Cc3ccc(C(=O)OCC)cc3)C(C)(C)CCC4(C)C)ccc3c2C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C48H58O5/c1-11-51-43(49)33-17-13-31(14-18-33)29-35-39(23-21-37-41(35)47(7,8)27-25-45(37,3)4)53-40-24-22-38-42(48(9,10)28-26-46(38,5)6)36(40)30-32-15-19-34(20-16-32)44(50)52-12-2/h13-24H,11-12,25-30H2,1-10H3
InChIKeyBOXIHZBINHCGHO-UHFFFAOYSA-N
MW714.99 g/mol
LogP11.71
Rot. Bonds10

About ethyl 4-[[2-[[1-[(4-ethoxycarbonylphenyl)methyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]oxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl]methyl]benzoate

ethyl 4-[[2-[[1-[(4-ethoxycarbonylphenyl)methyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]oxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl]methyl]benzoate (PubChem CID 67916359) has the molecular formula C48H58O5 and a molecular weight of 714.99 g/mol. Its IUPAC name is ethyl 4-[[2-[[1-[(4-ethoxycarbonylphenyl)methyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]oxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[1-[(4-ethoxycarbonylphenyl)methyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]oxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl]methyl]benzoate
PubChem CID67916359
Molecular FormulaC48H58O5
Molecular Weight714.99 g/mol
Exact Mass714.43
IUPAC Nameethyl 4-[[2-[[1-[(4-ethoxycarbonylphenyl)methyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]oxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(Cc2c(Oc3ccc4c(c3Cc3ccc(C(=O)OCC)cc3)C(C)(C)CCC4(C)C)ccc3c2C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C48H58O5/c1-11-51-43(49)33-17-13-31(14-18-33)29-35-39(23-21-37-41(35)47(7,8)27-25-45(37,3)4)53-40-24-22-38-42(48(9,10)28-26-46(38,5)6)36(40)30-32-15-19-34(20-16-32)44(50)52-12-2/h13-24H,11-12,25-30H2,1-10H3
InChIKeyBOXIHZBINHCGHO-UHFFFAOYSA-N
XLogP11.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.99
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[2-[[1-[(4-ethoxycarbonylphenyl)methyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]oxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[1-[(4-ethoxycarbonylphenyl)methyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]oxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl]methyl]benzoate?
The IUPAC name of ethyl 4-[[2-[[1-[(4-ethoxycarbonylphenyl)methyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]oxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl]methyl]benzoate (CID 67916359) is ethyl 4-[[2-[[1-[(4-ethoxycarbonylphenyl)methyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]oxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[1-[(4-ethoxycarbonylphenyl)methyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]oxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl]methyl]benzoate?
The canonical SMILES for ethyl 4-[[2-[[1-[(4-ethoxycarbonylphenyl)methyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]oxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl]methyl]benzoate is CCOC(=O)c1ccc(Cc2c(Oc3ccc4c(c3Cc3ccc(C(=O)OCC)cc3)C(C)(C)CCC4(C)C)ccc3c2C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of ethyl 4-[[2-[[1-[(4-ethoxycarbonylphenyl)methyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]oxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl]methyl]benzoate?
The InChIKey is BOXIHZBINHCGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58O5/c1-11-51-43(49)33-17-13-31(14-18-33)29-35-39(23-21-37-41(35)47(7,8)27-25-45(37,3)4)53-40-24-22-38-42(48(9,10)28-26-46(38,5)6)36(40)30-32-15-19-34(20-16-32)44(50)52-12-2/h13-24H,11-12,25-30H2,1-10H3.
What are the key properties of ethyl 4-[[2-[[1-[(4-ethoxycarbonylphenyl)methyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]oxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl]methyl]benzoate?
ethyl 4-[[2-[[1-[(4-ethoxycarbonylphenyl)methyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]oxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl]methyl]benzoate has a molecular weight of 714.99 g/mol, XLogP of 11.71, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[1-[(4-ethoxycarbonylphenyl)methyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]oxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl]methyl]benzoate is sourced from PubChem (CID 67916359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).