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

C41H43NO5 — CID 66856128

IUPACethyl 4-[4-[4-(1,3-dioxoisoindol-2-yl)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(OCCCCN3C(=O)c4ccccc4C3=O)c(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c2)cc1
InChIInChI=1S/C41H43NO5/c1-6-46-39(45)28-15-13-27(14-16-28)29-18-20-36(47-24-10-9-23-42-37(43)31-11-7-8-12-32(31)38(42)44)33(25-29)30-17-19-34-35(26-30)41(4,5)22-21-40(34,2)3/h7-8,11-20,25-26H,6,9-10,21-24H2,1-5H3
InChIKeyBRBPYFXLTNHQIG-UHFFFAOYSA-N
MW629.80 g/mol
LogP9.00
Rot. Bonds10

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

ethyl 4-[4-[4-(1,3-dioxoisoindol-2-yl)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate (PubChem CID 66856128) has the molecular formula C41H43NO5 and a molecular weight of 629.80 g/mol. Its IUPAC name is ethyl 4-[4-[4-(1,3-dioxoisoindol-2-yl)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[4-(1,3-dioxoisoindol-2-yl)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate
PubChem CID66856128
Molecular FormulaC41H43NO5
Molecular Weight629.80 g/mol
Exact Mass629.31
IUPAC Nameethyl 4-[4-[4-(1,3-dioxoisoindol-2-yl)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(OCCCCN3C(=O)c4ccccc4C3=O)c(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c2)cc1
InChIInChI=1S/C41H43NO5/c1-6-46-39(45)28-15-13-27(14-16-28)29-18-20-36(47-24-10-9-23-42-37(43)31-11-7-8-12-32(31)38(42)44)33(25-29)30-17-19-34-35(26-30)41(4,5)22-21-40(34,2)3/h7-8,11-20,25-26H,6,9-10,21-24H2,1-5H3
InChIKeyBRBPYFXLTNHQIG-UHFFFAOYSA-N
XLogP9.00
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.80
LogP ≤ 59.00
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-(1,3-dioxoisoindol-2-yl)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate?
The IUPAC name of ethyl 4-[4-[4-(1,3-dioxoisoindol-2-yl)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate (CID 66856128) is ethyl 4-[4-[4-(1,3-dioxoisoindol-2-yl)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate.
What is the SMILES notation for ethyl 4-[4-[4-(1,3-dioxoisoindol-2-yl)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate?
The canonical SMILES for ethyl 4-[4-[4-(1,3-dioxoisoindol-2-yl)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate is CCOC(=O)c1ccc(-c2ccc(OCCCCN3C(=O)c4ccccc4C3=O)c(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c2)cc1.
What is the InChIKey of ethyl 4-[4-[4-(1,3-dioxoisoindol-2-yl)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate?
The InChIKey is BRBPYFXLTNHQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43NO5/c1-6-46-39(45)28-15-13-27(14-16-28)29-18-20-36(47-24-10-9-23-42-37(43)31-11-7-8-12-32(31)38(42)44)33(25-29)30-17-19-34-35(26-30)41(4,5)22-21-40(34,2)3/h7-8,11-20,25-26H,6,9-10,21-24H2,1-5H3.
What are the key properties of ethyl 4-[4-[4-(1,3-dioxoisoindol-2-yl)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate?
ethyl 4-[4-[4-(1,3-dioxoisoindol-2-yl)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate has a molecular weight of 629.80 g/mol, XLogP of 9.00, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[4-(1,3-dioxoisoindol-2-yl)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate is sourced from PubChem (CID 66856128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).