ethyl 4-[4-(2-acetyloxyethoxy)-3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)phenyl]benzoate

C33H39NO5 — CID 66671779

IUPACethyl 4-[4-(2-acetyloxyethoxy)-3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(OCCOC(C)=O)c(-c3ccc(N4CCCC4)c(C(C)(C)C)c3)c2)cc1
InChIInChI=1S/C33H39NO5/c1-6-37-32(36)25-11-9-24(10-12-25)26-14-16-31(39-20-19-38-23(2)35)28(21-26)27-13-15-30(34-17-7-8-18-34)29(22-27)33(3,4)5/h9-16,21-22H,6-8,17-20H2,1-5H3
InChIKeyNSMBIFJBBQBGQX-UHFFFAOYSA-N
MW529.68 g/mol
LogP7.04
Rot. Bonds9

About ethyl 4-[4-(2-acetyloxyethoxy)-3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)phenyl]benzoate

ethyl 4-[4-(2-acetyloxyethoxy)-3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)phenyl]benzoate (PubChem CID 66671779) has the molecular formula C33H39NO5 and a molecular weight of 529.68 g/mol. Its IUPAC name is ethyl 4-[4-(2-acetyloxyethoxy)-3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(2-acetyloxyethoxy)-3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)phenyl]benzoate
PubChem CID66671779
Molecular FormulaC33H39NO5
Molecular Weight529.68 g/mol
Exact Mass529.28
IUPAC Nameethyl 4-[4-(2-acetyloxyethoxy)-3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(OCCOC(C)=O)c(-c3ccc(N4CCCC4)c(C(C)(C)C)c3)c2)cc1
InChIInChI=1S/C33H39NO5/c1-6-37-32(36)25-11-9-24(10-12-25)26-14-16-31(39-20-19-38-23(2)35)28(21-26)27-13-15-30(34-17-7-8-18-34)29(22-27)33(3,4)5/h9-16,21-22H,6-8,17-20H2,1-5H3
InChIKeyNSMBIFJBBQBGQX-UHFFFAOYSA-N
XLogP7.04
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 4-[4-(2-acetyloxyethoxy)-3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)phenyl]benzoate?
The IUPAC name of ethyl 4-[4-(2-acetyloxyethoxy)-3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)phenyl]benzoate (CID 66671779) is ethyl 4-[4-(2-acetyloxyethoxy)-3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)phenyl]benzoate.
What is the SMILES notation for ethyl 4-[4-(2-acetyloxyethoxy)-3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)phenyl]benzoate?
The canonical SMILES for ethyl 4-[4-(2-acetyloxyethoxy)-3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)phenyl]benzoate is CCOC(=O)c1ccc(-c2ccc(OCCOC(C)=O)c(-c3ccc(N4CCCC4)c(C(C)(C)C)c3)c2)cc1.
What is the InChIKey of ethyl 4-[4-(2-acetyloxyethoxy)-3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)phenyl]benzoate?
The InChIKey is NSMBIFJBBQBGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO5/c1-6-37-32(36)25-11-9-24(10-12-25)26-14-16-31(39-20-19-38-23(2)35)28(21-26)27-13-15-30(34-17-7-8-18-34)29(22-27)33(3,4)5/h9-16,21-22H,6-8,17-20H2,1-5H3.
What are the key properties of ethyl 4-[4-(2-acetyloxyethoxy)-3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)phenyl]benzoate?
ethyl 4-[4-(2-acetyloxyethoxy)-3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)phenyl]benzoate has a molecular weight of 529.68 g/mol, XLogP of 7.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-acetyloxyethoxy)-3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)phenyl]benzoate is sourced from PubChem (CID 66671779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).