N-[4-(2,4-dimethylphenyl)-3-methylphenyl]-4-propanoylbenzamide;propyl 4-propanoylbenzoate

C38H41NO5 — CID 90842878

IUPACN-[4-(2,4-dimethylphenyl)-3-methylphenyl]-4-propanoylbenzamide;propyl 4-propanoylbenzoate
SMILESCCC(=O)c1ccc(C(=O)Nc2ccc(-c3ccc(C)cc3C)c(C)c2)cc1.CCCOC(=O)c1ccc(C(=O)CC)cc1
InChIInChI=1S/C25H25NO2.C13H16O3/c1-5-24(27)19-7-9-20(10-8-19)25(28)26-21-11-13-23(18(4)15-21)22-12-6-16(2)14-17(22)3;1-3-9-16-13(15)11-7-5-10(6-8-11)12(14)4-2/h6-15H,5H2,1-4H3,(H,26,28);5-8H,3-4,9H2,1-2H3
InChIKeyJALCJHJSJUXVSV-UHFFFAOYSA-N
MW591.75 g/mol
LogP8.97
Rot. Bonds10

About N-[4-(2,4-dimethylphenyl)-3-methylphenyl]-4-propanoylbenzamide;propyl 4-propanoylbenzoate

N-[4-(2,4-dimethylphenyl)-3-methylphenyl]-4-propanoylbenzamide;propyl 4-propanoylbenzoate (PubChem CID 90842878) has the molecular formula C38H41NO5 and a molecular weight of 591.75 g/mol. Its IUPAC name is N-[4-(2,4-dimethylphenyl)-3-methylphenyl]-4-propanoylbenzamide;propyl 4-propanoylbenzoate.

Molecular Properties

Compound NameN-[4-(2,4-dimethylphenyl)-3-methylphenyl]-4-propanoylbenzamide;propyl 4-propanoylbenzoate
PubChem CID90842878
Molecular FormulaC38H41NO5
Molecular Weight591.75 g/mol
Exact Mass591.30
IUPAC NameN-[4-(2,4-dimethylphenyl)-3-methylphenyl]-4-propanoylbenzamide;propyl 4-propanoylbenzoate
SMILESCCC(=O)c1ccc(C(=O)Nc2ccc(-c3ccc(C)cc3C)c(C)c2)cc1.CCCOC(=O)c1ccc(C(=O)CC)cc1
InChIInChI=1S/C25H25NO2.C13H16O3/c1-5-24(27)19-7-9-20(10-8-19)25(28)26-21-11-13-23(18(4)15-21)22-12-6-16(2)14-17(22)3;1-3-9-16-13(15)11-7-5-10(6-8-11)12(14)4-2/h6-15H,5H2,1-4H3,(H,26,28);5-8H,3-4,9H2,1-2H3
InChIKeyJALCJHJSJUXVSV-UHFFFAOYSA-N
XLogP8.97
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.75
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-2-[2-methyl-4-[(4-propanoylbenzoyl)amino]phenyl]benzenesulfonic acid
CID 157149734
pentyl 4-[(3-methylphenyl)carbamoyl]benzoate
CID 91735601
propyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate
CID 78780070
propyl 3-[(2,4,6-trimethylbenzoyl)amino]benzoate
CID 19166186
propyl 4-[(6-methylpyridine-3-carbonyl)amino]benzoate
CID 51331436
propyl 3-[[4-(2-oxo-2-phenylacetyl)benzoyl]amino]benzoate
CID 2787450
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796041
propyl 4-[[2-[4-(propanoylamino)anilino]acetyl]amino]benzoate
CID 54835426
propyl 4-(pyrimidine-5-carbonylamino)benzoate
CID 104625950
propyl 4-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate
CID 2227574
propyl 4-[[4-(acetamidomethyl)benzoyl]amino]benzoate
CID 18195951
propyl 4-[[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate
CID 17259988

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-dimethylphenyl)-3-methylphenyl]-4-propanoylbenzamide;propyl 4-propanoylbenzoate?
The IUPAC name of N-[4-(2,4-dimethylphenyl)-3-methylphenyl]-4-propanoylbenzamide;propyl 4-propanoylbenzoate (CID 90842878) is N-[4-(2,4-dimethylphenyl)-3-methylphenyl]-4-propanoylbenzamide;propyl 4-propanoylbenzoate.
What is the SMILES notation for N-[4-(2,4-dimethylphenyl)-3-methylphenyl]-4-propanoylbenzamide;propyl 4-propanoylbenzoate?
The canonical SMILES for N-[4-(2,4-dimethylphenyl)-3-methylphenyl]-4-propanoylbenzamide;propyl 4-propanoylbenzoate is CCC(=O)c1ccc(C(=O)Nc2ccc(-c3ccc(C)cc3C)c(C)c2)cc1.CCCOC(=O)c1ccc(C(=O)CC)cc1.
What is the InChIKey of N-[4-(2,4-dimethylphenyl)-3-methylphenyl]-4-propanoylbenzamide;propyl 4-propanoylbenzoate?
The InChIKey is JALCJHJSJUXVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO2.C13H16O3/c1-5-24(27)19-7-9-20(10-8-19)25(28)26-21-11-13-23(18(4)15-21)22-12-6-16(2)14-17(22)3;1-3-9-16-13(15)11-7-5-10(6-8-11)12(14)4-2/h6-15H,5H2,1-4H3,(H,26,28);5-8H,3-4,9H2,1-2H3.
What are the key properties of N-[4-(2,4-dimethylphenyl)-3-methylphenyl]-4-propanoylbenzamide;propyl 4-propanoylbenzoate?
N-[4-(2,4-dimethylphenyl)-3-methylphenyl]-4-propanoylbenzamide;propyl 4-propanoylbenzoate has a molecular weight of 591.75 g/mol, XLogP of 8.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-dimethylphenyl)-3-methylphenyl]-4-propanoylbenzamide;propyl 4-propanoylbenzoate is sourced from PubChem (CID 90842878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).