ethyl 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-oxobutoxy)phenyl]benzoate

C33H41NO4 — CID 87099923

IUPACethyl 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-oxobutoxy)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(OCCCC=O)c(-c3ccc(N(CC)CC)c(C(C)(C)C)c3)c2)cc1
InChIInChI=1S/C33H41NO4/c1-7-34(8-2)30-18-16-27(23-29(30)33(4,5)6)28-22-26(17-19-31(28)38-21-11-10-20-35)24-12-14-25(15-13-24)32(36)37-9-3/h12-20,22-23H,7-11,21H2,1-6H3
InChIKeyBAHKAEYMIZKXBU-UHFFFAOYSA-N
MW515.69 g/mol
LogP7.70
Rot. Bonds12

About ethyl 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-oxobutoxy)phenyl]benzoate

ethyl 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-oxobutoxy)phenyl]benzoate (PubChem CID 87099923) has the molecular formula C33H41NO4 and a molecular weight of 515.69 g/mol. Its IUPAC name is ethyl 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-oxobutoxy)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-oxobutoxy)phenyl]benzoate
PubChem CID87099923
Molecular FormulaC33H41NO4
Molecular Weight515.69 g/mol
Exact Mass515.30
IUPAC Nameethyl 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-oxobutoxy)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(OCCCC=O)c(-c3ccc(N(CC)CC)c(C(C)(C)C)c3)c2)cc1
InChIInChI=1S/C33H41NO4/c1-7-34(8-2)30-18-16-27(23-29(30)33(4,5)6)28-22-26(17-19-31(28)38-21-11-10-20-35)24-12-14-25(15-13-24)32(36)37-9-3/h12-20,22-23H,7-11,21H2,1-6H3
InChIKeyBAHKAEYMIZKXBU-UHFFFAOYSA-N
XLogP7.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.69
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-oxobutoxy)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

Related Compounds

[4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate
CID 66671789
4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid
CID 11605566
ethyl 4-[3-[4-(diethylamino)-3-(trifluoromethyl)phenyl]-4-hydroxyphenyl]benzoate
CID 11619479
ethyl 4-[4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-[3-tert-butyl-4-(3-oxobutylamino)phenyl]phenyl]benzoate
CID 131728358
4-[3-[4-(diethylamino)-3-ethylphenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid
CID 11546547
4-[4-(3-aminopropyl)-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid
CID 11683987
[4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate
CID 66672412
ethyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)benzoate
CID 11068212
ethyl 4-[4-(4-hydroxybutoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate
CID 66660890
4-[4-[3-(tert-butylamino)propyl]-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid
CID 11699199
ethyl 4-[4-(3-acetyloxypropoxy)-3-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)phenyl]benzoate
CID 171749634
3-hydroxypropyl 4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]phenyl]-3-ethylbenzoate
CID 91431535

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-oxobutoxy)phenyl]benzoate?
The IUPAC name of ethyl 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-oxobutoxy)phenyl]benzoate (CID 87099923) is ethyl 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-oxobutoxy)phenyl]benzoate.
What is the SMILES notation for ethyl 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-oxobutoxy)phenyl]benzoate?
The canonical SMILES for ethyl 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-oxobutoxy)phenyl]benzoate is CCOC(=O)c1ccc(-c2ccc(OCCCC=O)c(-c3ccc(N(CC)CC)c(C(C)(C)C)c3)c2)cc1.
What is the InChIKey of ethyl 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-oxobutoxy)phenyl]benzoate?
The InChIKey is BAHKAEYMIZKXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41NO4/c1-7-34(8-2)30-18-16-27(23-29(30)33(4,5)6)28-22-26(17-19-31(28)38-21-11-10-20-35)24-12-14-25(15-13-24)32(36)37-9-3/h12-20,22-23H,7-11,21H2,1-6H3.
What are the key properties of ethyl 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-oxobutoxy)phenyl]benzoate?
ethyl 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-oxobutoxy)phenyl]benzoate has a molecular weight of 515.69 g/mol, XLogP of 7.70, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-oxobutoxy)phenyl]benzoate is sourced from PubChem (CID 87099923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).