1-tert-butyl-4-ethylbenzene;4-[3-[3-(1-ethyl-4-oxo-1,3-diazet-2-yl)propyl]phenyl]benzoic acid

C32H38N2O3 — CID 171563004

IUPAC1-tert-butyl-4-ethylbenzene;4-[3-[3-(1-ethyl-4-oxo-1,3-diazet-2-yl)propyl]phenyl]benzoic acid
SMILESCCN1C(=O)N=C1CCCc1cccc(-c2ccc(C(=O)O)cc2)c1.CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H20N2O3.C12H18/c1-2-22-18(21-20(22)25)8-4-6-14-5-3-7-17(13-14)15-9-11-16(12-10-15)19(23)24;1-5-10-6-8-11(9-7-10)12(2,3)4/h3,5,7,9-13H,2,4,6,8H2,1H3,(H,23,24);6-9H,5H2,1-4H3
InChIKeyJMBNKVYXJNRBOA-UHFFFAOYSA-N
MW498.67 g/mol
LogP7.78
Rot. Bonds8

About 1-tert-butyl-4-ethylbenzene;4-[3-[3-(1-ethyl-4-oxo-1,3-diazet-2-yl)propyl]phenyl]benzoic acid

1-tert-butyl-4-ethylbenzene;4-[3-[3-(1-ethyl-4-oxo-1,3-diazet-2-yl)propyl]phenyl]benzoic acid (PubChem CID 171563004) has the molecular formula C32H38N2O3 and a molecular weight of 498.67 g/mol. Its IUPAC name is 1-tert-butyl-4-ethylbenzene;4-[3-[3-(1-ethyl-4-oxo-1,3-diazet-2-yl)propyl]phenyl]benzoic acid.

Molecular Properties

Compound Name1-tert-butyl-4-ethylbenzene;4-[3-[3-(1-ethyl-4-oxo-1,3-diazet-2-yl)propyl]phenyl]benzoic acid
PubChem CID171563004
Molecular FormulaC32H38N2O3
Molecular Weight498.67 g/mol
Exact Mass498.29
IUPAC Name1-tert-butyl-4-ethylbenzene;4-[3-[3-(1-ethyl-4-oxo-1,3-diazet-2-yl)propyl]phenyl]benzoic acid
SMILESCCN1C(=O)N=C1CCCc1cccc(-c2ccc(C(=O)O)cc2)c1.CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H20N2O3.C12H18/c1-2-22-18(21-20(22)25)8-4-6-14-5-3-7-17(13-14)15-9-11-16(12-10-15)19(23)24;1-5-10-6-8-11(9-7-10)12(2,3)4/h3,5,7,9-13H,2,4,6,8H2,1H3,(H,23,24);6-9H,5H2,1-4H3
InChIKeyJMBNKVYXJNRBOA-UHFFFAOYSA-N
XLogP7.78
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-5-oxo-4H-imidazol-2-yl]propyl]phenyl]benzoic acid
CID 171563080
5-[3-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-6-oxo-4,5-dihydropyrimidin-2-yl]propyl]phenyl]-2-methoxybenzoic acid
CID 174324465
5-[3-[3-[4-(1-acetylcyclopropyl)phenyl]phenyl]propyl]-2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,2,4-triazol-3-one
CID 159256250
2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[3-[3-hydroxy-4-(2-oxopropyl)phenyl]phenyl]propyl]-1,2,4-triazol-3-one
CID 158994371
1,1'-biphenyl;1-tert-butyl-4-ethylbenzene
CID 142597809
2-[3-(4-ethylphenyl)phenyl]acetic acid
CID 1393629
2-[4-[3-[3-[1-[1-(4-tert-butylphenyl)propan-2-yl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid
CID 170690611
3-(4-butylphenyl)benzoic acid
CID 2757303
4-[3-[[benzyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 68520532
4-(3-ethylphenyl)benzamide
CID 54454087
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228
ethylbenzene;4-hydroxybenzoic acid
CID 67658801

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-ethylbenzene;4-[3-[3-(1-ethyl-4-oxo-1,3-diazet-2-yl)propyl]phenyl]benzoic acid?
The IUPAC name of 1-tert-butyl-4-ethylbenzene;4-[3-[3-(1-ethyl-4-oxo-1,3-diazet-2-yl)propyl]phenyl]benzoic acid (CID 171563004) is 1-tert-butyl-4-ethylbenzene;4-[3-[3-(1-ethyl-4-oxo-1,3-diazet-2-yl)propyl]phenyl]benzoic acid.
What is the SMILES notation for 1-tert-butyl-4-ethylbenzene;4-[3-[3-(1-ethyl-4-oxo-1,3-diazet-2-yl)propyl]phenyl]benzoic acid?
The canonical SMILES for 1-tert-butyl-4-ethylbenzene;4-[3-[3-(1-ethyl-4-oxo-1,3-diazet-2-yl)propyl]phenyl]benzoic acid is CCN1C(=O)N=C1CCCc1cccc(-c2ccc(C(=O)O)cc2)c1.CCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-ethylbenzene;4-[3-[3-(1-ethyl-4-oxo-1,3-diazet-2-yl)propyl]phenyl]benzoic acid?
The InChIKey is JMBNKVYXJNRBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3.C12H18/c1-2-22-18(21-20(22)25)8-4-6-14-5-3-7-17(13-14)15-9-11-16(12-10-15)19(23)24;1-5-10-6-8-11(9-7-10)12(2,3)4/h3,5,7,9-13H,2,4,6,8H2,1H3,(H,23,24);6-9H,5H2,1-4H3.
What are the key properties of 1-tert-butyl-4-ethylbenzene;4-[3-[3-(1-ethyl-4-oxo-1,3-diazet-2-yl)propyl]phenyl]benzoic acid?
1-tert-butyl-4-ethylbenzene;4-[3-[3-(1-ethyl-4-oxo-1,3-diazet-2-yl)propyl]phenyl]benzoic acid has a molecular weight of 498.67 g/mol, XLogP of 7.78, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-ethylbenzene;4-[3-[3-(1-ethyl-4-oxo-1,3-diazet-2-yl)propyl]phenyl]benzoic acid is sourced from PubChem (CID 171563004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).