4-[4-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]-3-oxobutyl]benzoate

C26H24NO5- — CID 165007461

IUPAC4-[4-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]-3-oxobutyl]benzoate
SMILESCc1ccc(C(=O)N(C)c2ccc(OCC(=O)CCc3ccc(C(=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C26H25NO5/c1-18-3-8-20(9-4-18)25(29)27(2)22-12-15-24(16-13-22)32-17-23(28)14-7-19-5-10-21(11-6-19)26(30)31/h3-6,8-13,15-16H,7,14,17H2,1-2H3,(H,30,31)/p-1
InChIKeyJEJPMTBSSVOSHN-UHFFFAOYSA-M
MW430.48 g/mol
LogP3.22
Rot. Bonds9

About 4-[4-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]-3-oxobutyl]benzoate

4-[4-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]-3-oxobutyl]benzoate (PubChem CID 165007461) has the molecular formula C26H24NO5- and a molecular weight of 430.48 g/mol. Its IUPAC name is 4-[4-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]-3-oxobutyl]benzoate.

Molecular Properties

Compound Name4-[4-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]-3-oxobutyl]benzoate
PubChem CID165007461
Molecular FormulaC26H24NO5-
Molecular Weight430.48 g/mol
Exact Mass430.17
IUPAC Name4-[4-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]-3-oxobutyl]benzoate
SMILESCc1ccc(C(=O)N(C)c2ccc(OCC(=O)CCc3ccc(C(=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C26H25NO5/c1-18-3-8-20(9-4-18)25(29)27(2)22-12-15-24(16-13-22)32-17-23(28)14-7-19-5-10-21(11-6-19)26(30)31/h3-6,8-13,15-16H,7,14,17H2,1-2H3,(H,30,31)/p-1
InChIKeyJEJPMTBSSVOSHN-UHFFFAOYSA-M
XLogP3.22
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[benzoyl(methyl)amino]phenoxy]acetate
CID 2360632
N,4-dimethyl-N-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]benzamide
CID 23905666
N-(4-methoxyphenyl)-N-methyl-3-(4-methylphenyl)propanamide
CID 172554773
1,8-bis(4-methylphenoxy)octane-2,7-dione
CID 139326266
tert-butyl N-[3-fluoro-2-[[4-[methyl-(4-methylphenyl)carbamoyl]phenoxy]methyl]prop-2-enyl]carbamate
CID 158669826
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 2-(4-chlorophenyl)acetate
CID 33186337
N,N-dimethyl-4-[(4-methylphenoxy)methyl]benzamide
CID 86978503
lithium 2-(4-methylphenoxy)acetate
CID 19205665
N-[4-[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethoxy]phenyl]-N,4-dimethylbenzamide
CID 39967087
N-[(4-ethoxyphenyl)methyl]-N,4-dimethylbenzamide
CID 78780692
(2,6-dibromo-4-cyanophenyl) 2-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]acetate
CID 23961766
N-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]phenyl]-N,4-dimethylbenzamide
CID 2348110

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]-3-oxobutyl]benzoate?
The IUPAC name of 4-[4-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]-3-oxobutyl]benzoate (CID 165007461) is 4-[4-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]-3-oxobutyl]benzoate.
What is the SMILES notation for 4-[4-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]-3-oxobutyl]benzoate?
The canonical SMILES for 4-[4-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]-3-oxobutyl]benzoate is Cc1ccc(C(=O)N(C)c2ccc(OCC(=O)CCc3ccc(C(=O)[O-])cc3)cc2)cc1.
What is the InChIKey of 4-[4-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]-3-oxobutyl]benzoate?
The InChIKey is JEJPMTBSSVOSHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H25NO5/c1-18-3-8-20(9-4-18)25(29)27(2)22-12-15-24(16-13-22)32-17-23(28)14-7-19-5-10-21(11-6-19)26(30)31/h3-6,8-13,15-16H,7,14,17H2,1-2H3,(H,30,31)/p-1.
What are the key properties of 4-[4-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]-3-oxobutyl]benzoate?
4-[4-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]-3-oxobutyl]benzoate has a molecular weight of 430.48 g/mol, XLogP of 3.22, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]-3-oxobutyl]benzoate is sourced from PubChem (CID 165007461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).