benzyl 4-[4-(6-ethoxy-6-oxohexoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate

C42H48O5 — CID 18768196

IUPACbenzyl 4-[4-(6-ethoxy-6-oxohexoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate
SMILESCCOC(=O)CCCCCOc1ccc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C42H48O5/c1-6-45-39(43)15-11-8-12-26-46-38-23-21-33(31-16-18-32(19-17-31)40(44)47-29-30-13-9-7-10-14-30)27-35(38)34-20-22-36-37(28-34)42(4,5)25-24-41(36,2)3/h7,9-10,13-14,16-23,27-28H,6,8,11-12,15,24-26,29H2,1-5H3
InChIKeyAJLDRPDSNRUEPY-UHFFFAOYSA-N
MW632.84 g/mol
LogP10.23
Rot. Bonds13

About benzyl 4-[4-(6-ethoxy-6-oxohexoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate

benzyl 4-[4-(6-ethoxy-6-oxohexoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate (PubChem CID 18768196) has the molecular formula C42H48O5 and a molecular weight of 632.84 g/mol. Its IUPAC name is benzyl 4-[4-(6-ethoxy-6-oxohexoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[4-(6-ethoxy-6-oxohexoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate
PubChem CID18768196
Molecular FormulaC42H48O5
Molecular Weight632.84 g/mol
Exact Mass632.35
IUPAC Namebenzyl 4-[4-(6-ethoxy-6-oxohexoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate
SMILESCCOC(=O)CCCCCOc1ccc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C42H48O5/c1-6-45-39(43)15-11-8-12-26-46-38-23-21-33(31-16-18-32(19-17-31)40(44)47-29-30-13-9-7-10-14-30)27-35(38)34-20-22-36-37(28-34)42(4,5)25-24-41(36,2)3/h7,9-10,13-14,16-23,27-28H,6,8,11-12,15,24-26,29H2,1-5H3
InChIKeyAJLDRPDSNRUEPY-UHFFFAOYSA-N
XLogP10.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.84
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-(6-ethoxy-6-oxohexoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate?
The IUPAC name of benzyl 4-[4-(6-ethoxy-6-oxohexoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate (CID 18768196) is benzyl 4-[4-(6-ethoxy-6-oxohexoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate.
What is the SMILES notation for benzyl 4-[4-(6-ethoxy-6-oxohexoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate?
The canonical SMILES for benzyl 4-[4-(6-ethoxy-6-oxohexoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate is CCOC(=O)CCCCCOc1ccc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of benzyl 4-[4-(6-ethoxy-6-oxohexoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate?
The InChIKey is AJLDRPDSNRUEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48O5/c1-6-45-39(43)15-11-8-12-26-46-38-23-21-33(31-16-18-32(19-17-31)40(44)47-29-30-13-9-7-10-14-30)27-35(38)34-20-22-36-37(28-34)42(4,5)25-24-41(36,2)3/h7,9-10,13-14,16-23,27-28H,6,8,11-12,15,24-26,29H2,1-5H3.
What are the key properties of benzyl 4-[4-(6-ethoxy-6-oxohexoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate?
benzyl 4-[4-(6-ethoxy-6-oxohexoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate has a molecular weight of 632.84 g/mol, XLogP of 10.23, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-(6-ethoxy-6-oxohexoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate is sourced from PubChem (CID 18768196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).