ethyl 4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate

C40H41NO5 — CID 66856613

IUPACethyl 4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(OCCCN3C(=O)c4ccccc4C3=O)c(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c2)cc1
InChIInChI=1S/C40H41NO5/c1-6-45-38(44)27-14-12-26(13-15-27)28-17-19-35(46-23-9-22-41-36(42)30-10-7-8-11-31(30)37(41)43)32(24-28)29-16-18-33-34(25-29)40(4,5)21-20-39(33,2)3/h7-8,10-19,24-25H,6,9,20-23H2,1-5H3
InChIKeyCQJAZSDASUBFGW-UHFFFAOYSA-N
MW615.77 g/mol
LogP8.61
Rot. Bonds9

About ethyl 4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate

ethyl 4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate (PubChem CID 66856613) has the molecular formula C40H41NO5 and a molecular weight of 615.77 g/mol. Its IUPAC name is ethyl 4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate
PubChem CID66856613
Molecular FormulaC40H41NO5
Molecular Weight615.77 g/mol
Exact Mass615.30
IUPAC Nameethyl 4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(OCCCN3C(=O)c4ccccc4C3=O)c(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c2)cc1
InChIInChI=1S/C40H41NO5/c1-6-45-38(44)27-14-12-26(13-15-27)28-17-19-35(46-23-9-22-41-36(42)30-10-7-8-11-31(30)37(41)43)32(24-28)29-16-18-33-34(25-29)40(4,5)21-20-39(33,2)3/h7-8,10-19,24-25H,6,9,20-23H2,1-5H3
InChIKeyCQJAZSDASUBFGW-UHFFFAOYSA-N
XLogP8.61
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.77
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate?
The IUPAC name of ethyl 4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate (CID 66856613) is ethyl 4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate.
What is the SMILES notation for ethyl 4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate?
The canonical SMILES for ethyl 4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate is CCOC(=O)c1ccc(-c2ccc(OCCCN3C(=O)c4ccccc4C3=O)c(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c2)cc1.
What is the InChIKey of ethyl 4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate?
The InChIKey is CQJAZSDASUBFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41NO5/c1-6-45-38(44)27-14-12-26(13-15-27)28-17-19-35(46-23-9-22-41-36(42)30-10-7-8-11-31(30)37(41)43)32(24-28)29-16-18-33-34(25-29)40(4,5)21-20-39(33,2)3/h7-8,10-19,24-25H,6,9,20-23H2,1-5H3.
What are the key properties of ethyl 4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate?
ethyl 4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate has a molecular weight of 615.77 g/mol, XLogP of 8.61, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate is sourced from PubChem (CID 66856613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).