2-[2-[3-[2-[(4-tert-butylphenyl)methyl-ethylamino]-2-oxoethoxy]phenyl]ethoxy]benzoic acid

C30H35NO5 — CID 91354514

IUPAC2-[2-[3-[2-[(4-tert-butylphenyl)methyl-ethylamino]-2-oxoethoxy]phenyl]ethoxy]benzoic acid
SMILESCCN(Cc1ccc(C(C)(C)C)cc1)C(=O)COc1cccc(CCOc2ccccc2C(=O)O)c1
InChIInChI=1S/C30H35NO5/c1-5-31(20-23-13-15-24(16-14-23)30(2,3)4)28(32)21-36-25-10-8-9-22(19-25)17-18-35-27-12-7-6-11-26(27)29(33)34/h6-16,19H,5,17-18,20-21H2,1-4H3,(H,33,34)
InChIKeyUJEFNVBRNPELGU-UHFFFAOYSA-N
MW489.61 g/mol
LogP5.73
Rot. Bonds11

About 2-[2-[3-[2-[(4-tert-butylphenyl)methyl-ethylamino]-2-oxoethoxy]phenyl]ethoxy]benzoic acid

2-[2-[3-[2-[(4-tert-butylphenyl)methyl-ethylamino]-2-oxoethoxy]phenyl]ethoxy]benzoic acid (PubChem CID 91354514) has the molecular formula C30H35NO5 and a molecular weight of 489.61 g/mol. Its IUPAC name is 2-[2-[3-[2-[(4-tert-butylphenyl)methyl-ethylamino]-2-oxoethoxy]phenyl]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[3-[2-[(4-tert-butylphenyl)methyl-ethylamino]-2-oxoethoxy]phenyl]ethoxy]benzoic acid
PubChem CID91354514
Molecular FormulaC30H35NO5
Molecular Weight489.61 g/mol
Exact Mass489.25
IUPAC Name2-[2-[3-[2-[(4-tert-butylphenyl)methyl-ethylamino]-2-oxoethoxy]phenyl]ethoxy]benzoic acid
SMILESCCN(Cc1ccc(C(C)(C)C)cc1)C(=O)COc1cccc(CCOc2ccccc2C(=O)O)c1
InChIInChI=1S/C30H35NO5/c1-5-31(20-23-13-15-24(16-14-23)30(2,3)4)28(32)21-36-25-10-8-9-22(19-25)17-18-35-27-12-7-6-11-26(27)29(33)34/h6-16,19H,5,17-18,20-21H2,1-4H3,(H,33,34)
InChIKeyUJEFNVBRNPELGU-UHFFFAOYSA-N
XLogP5.73
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.61
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[3-[2-[(4-tert-butylphenyl)methyl-ethylamino]-2-oxoethoxy]phenyl]ethoxy]benzoic acid 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

2-[2-[3-[2-[benzyl(ethyl)amino]-2-oxoethoxy]phenyl]ethoxy]benzoic acid
CID 91392337
N-benzyl-2-(3-ethoxyphenoxy)-N-ethylacetamide
CID 112977716
N-[(4-tert-butylphenyl)methyl]-N-[(4-chlorophenyl)methyl]-2-phenoxyacetamide
CID 141107916
N-benzyl-2-(3-cyanophenoxy)-N-ethylacetamide
CID 7964477
methyl 2-[2-[3-[2-[(2,4-difluorophenyl)methyl-propylamino]-2-oxoethoxy]phenyl]ethoxy]benzoate
CID 90875798
N-benzyl-N-ethyl-2-(2-methoxyphenoxy)acetamide
CID 78762319
2-[2-[benzyl-[(4-ethoxyphenyl)methyl]amino]-2-oxoethoxy]-4-methoxybenzoic acid
CID 110076846
N-benzyl-2-(4-tert-butylphenoxy)-N-(furan-2-ylmethyl)acetamide
CID 18830857
N-benzyl-2-(3-chloro-4-fluorophenoxy)-N-ethylacetamide
CID 112778759
2-[ethyl-[2-(3-ethylphenoxy)acetyl]amino]acetic acid
CID 54900937
N-[4-[[[3-(aminomethyl)phenyl]methyl-(2-phenoxyacetyl)amino]methyl]phenyl]-4-tert-butylbenzamide
CID 23826240
2-(3-acetamidophenoxy)-N-benzyl-N-(2-phenylethyl)acetamide
CID 7698005

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-[(4-tert-butylphenyl)methyl-ethylamino]-2-oxoethoxy]phenyl]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[3-[2-[(4-tert-butylphenyl)methyl-ethylamino]-2-oxoethoxy]phenyl]ethoxy]benzoic acid (CID 91354514) is 2-[2-[3-[2-[(4-tert-butylphenyl)methyl-ethylamino]-2-oxoethoxy]phenyl]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[3-[2-[(4-tert-butylphenyl)methyl-ethylamino]-2-oxoethoxy]phenyl]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[3-[2-[(4-tert-butylphenyl)methyl-ethylamino]-2-oxoethoxy]phenyl]ethoxy]benzoic acid is CCN(Cc1ccc(C(C)(C)C)cc1)C(=O)COc1cccc(CCOc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[2-[3-[2-[(4-tert-butylphenyl)methyl-ethylamino]-2-oxoethoxy]phenyl]ethoxy]benzoic acid?
The InChIKey is UJEFNVBRNPELGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO5/c1-5-31(20-23-13-15-24(16-14-23)30(2,3)4)28(32)21-36-25-10-8-9-22(19-25)17-18-35-27-12-7-6-11-26(27)29(33)34/h6-16,19H,5,17-18,20-21H2,1-4H3,(H,33,34).
What are the key properties of 2-[2-[3-[2-[(4-tert-butylphenyl)methyl-ethylamino]-2-oxoethoxy]phenyl]ethoxy]benzoic acid?
2-[2-[3-[2-[(4-tert-butylphenyl)methyl-ethylamino]-2-oxoethoxy]phenyl]ethoxy]benzoic acid has a molecular weight of 489.61 g/mol, XLogP of 5.73, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-[(4-tert-butylphenyl)methyl-ethylamino]-2-oxoethoxy]phenyl]ethoxy]benzoic acid is sourced from PubChem (CID 91354514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).