4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2-hydroxyethyl)-2-methylbenzamide

C28H39NO4 — CID 10479091

IUPAC4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2-hydroxyethyl)-2-methylbenzamide
SMILESCCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NCCO)c(C)c1
InChIInChI=1S/C28H39NO4/c1-8-28(9-2,21-10-12-23(19(3)16-21)26(32)29-14-15-30)22-11-13-24(20(4)17-22)33-18-25(31)27(5,6)7/h10-13,16-17,30H,8-9,14-15,18H2,1-7H3,(H,29,32)
InChIKeySSYJJMWRAAVIMW-UHFFFAOYSA-N
MW453.62 g/mol
LogP5.13
Rot. Bonds10

About 4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2-hydroxyethyl)-2-methylbenzamide

4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2-hydroxyethyl)-2-methylbenzamide (PubChem CID 10479091) has the molecular formula C28H39NO4 and a molecular weight of 453.62 g/mol. Its IUPAC name is 4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2-hydroxyethyl)-2-methylbenzamide.

Molecular Properties

Compound Name4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2-hydroxyethyl)-2-methylbenzamide
PubChem CID10479091
Molecular FormulaC28H39NO4
Molecular Weight453.62 g/mol
Exact Mass453.29
IUPAC Name4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2-hydroxyethyl)-2-methylbenzamide
SMILESCCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NCCO)c(C)c1
InChIInChI=1S/C28H39NO4/c1-8-28(9-2,21-10-12-23(19(3)16-21)26(32)29-14-15-30)22-11-13-24(20(4)17-22)33-18-25(31)27(5,6)7/h10-13,16-17,30H,8-9,14-15,18H2,1-7H3,(H,29,32)
InChIKeySSYJJMWRAAVIMW-UHFFFAOYSA-N
XLogP5.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.62
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoate
CID 10387652
[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl] ethanesulfonate
CID 11408888
4-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methyl-N-(2-oxopropyl)benzamide
CID 142901597
2-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]sulfonylacetic acid
CID 11249140
5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde;methanethiol
CID 143055020
1-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 15521396
3,3-dimethyl-1-[2-methyl-4-[3-(4-methylsulfanyloxyphenyl)pentan-3-yl]phenoxy]butan-2-one
CID 143054655
1-[4-[3-[4-(2,3-dihydroxypropyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 57433071
2-(4-tert-butyl-2-methylphenoxy)-N-(2-hydroxyethyl)acetamide
CID 43416535
4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]benzoic acid;4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]benzoic acid;2-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid;methyl 2-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoate
CID 159012145
ethyl 3-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate
CID 10073243
(E,3Z)-3-(aminomethylidene)-5-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]phenyl]hex-4-enoic acid
CID 143366104

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2-hydroxyethyl)-2-methylbenzamide?
The IUPAC name of 4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2-hydroxyethyl)-2-methylbenzamide (CID 10479091) is 4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2-hydroxyethyl)-2-methylbenzamide.
What is the SMILES notation for 4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2-hydroxyethyl)-2-methylbenzamide?
The canonical SMILES for 4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2-hydroxyethyl)-2-methylbenzamide is CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NCCO)c(C)c1.
What is the InChIKey of 4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2-hydroxyethyl)-2-methylbenzamide?
The InChIKey is SSYJJMWRAAVIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO4/c1-8-28(9-2,21-10-12-23(19(3)16-21)26(32)29-14-15-30)22-11-13-24(20(4)17-22)33-18-25(31)27(5,6)7/h10-13,16-17,30H,8-9,14-15,18H2,1-7H3,(H,29,32).
What are the key properties of 4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2-hydroxyethyl)-2-methylbenzamide?
4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2-hydroxyethyl)-2-methylbenzamide has a molecular weight of 453.62 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2-hydroxyethyl)-2-methylbenzamide is sourced from PubChem (CID 10479091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).