4-[3-[4-(3-ethyl-3-hydroxy-2,4,4-trimethylpentanoyl)-3-methylphenyl]pentan-3-yl]-N,N,2-trimethylbenzamide

C32H47NO3 — CID 58636992

IUPAC4-[3-[4-(3-ethyl-3-hydroxy-2,4,4-trimethylpentanoyl)-3-methylphenyl]pentan-3-yl]-N,N,2-trimethylbenzamide
SMILESCCC(CC)(c1ccc(C(=O)C(C)C(O)(CC)C(C)(C)C)c(C)c1)c1ccc(C(=O)N(C)C)c(C)c1
InChIInChI=1S/C32H47NO3/c1-12-31(13-2,25-16-18-27(22(5)20-25)29(35)33(10)11)24-15-17-26(21(4)19-24)28(34)23(6)32(36,14-3)30(7,8)9/h15-20,23,36H,12-14H2,1-11H3
InChIKeyPOLKTCHBUSZJFL-UHFFFAOYSA-N
MW493.73 g/mol
LogP7.12
Rot. Bonds9

About 4-[3-[4-(3-ethyl-3-hydroxy-2,4,4-trimethylpentanoyl)-3-methylphenyl]pentan-3-yl]-N,N,2-trimethylbenzamide

4-[3-[4-(3-ethyl-3-hydroxy-2,4,4-trimethylpentanoyl)-3-methylphenyl]pentan-3-yl]-N,N,2-trimethylbenzamide (PubChem CID 58636992) has the molecular formula C32H47NO3 and a molecular weight of 493.73 g/mol. Its IUPAC name is 4-[3-[4-(3-ethyl-3-hydroxy-2,4,4-trimethylpentanoyl)-3-methylphenyl]pentan-3-yl]-N,N,2-trimethylbenzamide.

Molecular Properties

Compound Name4-[3-[4-(3-ethyl-3-hydroxy-2,4,4-trimethylpentanoyl)-3-methylphenyl]pentan-3-yl]-N,N,2-trimethylbenzamide
PubChem CID58636992
Molecular FormulaC32H47NO3
Molecular Weight493.73 g/mol
Exact Mass493.36
IUPAC Name4-[3-[4-(3-ethyl-3-hydroxy-2,4,4-trimethylpentanoyl)-3-methylphenyl]pentan-3-yl]-N,N,2-trimethylbenzamide
SMILESCCC(CC)(c1ccc(C(=O)C(C)C(O)(CC)C(C)(C)C)c(C)c1)c1ccc(C(=O)N(C)C)c(C)c1
InChIInChI=1S/C32H47NO3/c1-12-31(13-2,25-16-18-27(22(5)20-25)29(35)33(10)11)24-15-17-26(21(4)19-24)28(34)23(6)32(36,14-3)30(7,8)9/h15-20,23,36H,12-14H2,1-11H3
InChIKeyPOLKTCHBUSZJFL-UHFFFAOYSA-N
XLogP7.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.73
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3-ethyl-3-hydroxy-2,4,4-trimethylpentanoyl)-3-methylphenyl]pentan-3-yl]-N,N,2-trimethylbenzamide?
The IUPAC name of 4-[3-[4-(3-ethyl-3-hydroxy-2,4,4-trimethylpentanoyl)-3-methylphenyl]pentan-3-yl]-N,N,2-trimethylbenzamide (CID 58636992) is 4-[3-[4-(3-ethyl-3-hydroxy-2,4,4-trimethylpentanoyl)-3-methylphenyl]pentan-3-yl]-N,N,2-trimethylbenzamide.
What is the SMILES notation for 4-[3-[4-(3-ethyl-3-hydroxy-2,4,4-trimethylpentanoyl)-3-methylphenyl]pentan-3-yl]-N,N,2-trimethylbenzamide?
The canonical SMILES for 4-[3-[4-(3-ethyl-3-hydroxy-2,4,4-trimethylpentanoyl)-3-methylphenyl]pentan-3-yl]-N,N,2-trimethylbenzamide is CCC(CC)(c1ccc(C(=O)C(C)C(O)(CC)C(C)(C)C)c(C)c1)c1ccc(C(=O)N(C)C)c(C)c1.
What is the InChIKey of 4-[3-[4-(3-ethyl-3-hydroxy-2,4,4-trimethylpentanoyl)-3-methylphenyl]pentan-3-yl]-N,N,2-trimethylbenzamide?
The InChIKey is POLKTCHBUSZJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47NO3/c1-12-31(13-2,25-16-18-27(22(5)20-25)29(35)33(10)11)24-15-17-26(21(4)19-24)28(34)23(6)32(36,14-3)30(7,8)9/h15-20,23,36H,12-14H2,1-11H3.
What are the key properties of 4-[3-[4-(3-ethyl-3-hydroxy-2,4,4-trimethylpentanoyl)-3-methylphenyl]pentan-3-yl]-N,N,2-trimethylbenzamide?
4-[3-[4-(3-ethyl-3-hydroxy-2,4,4-trimethylpentanoyl)-3-methylphenyl]pentan-3-yl]-N,N,2-trimethylbenzamide has a molecular weight of 493.73 g/mol, XLogP of 7.12, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3-ethyl-3-hydroxy-2,4,4-trimethylpentanoyl)-3-methylphenyl]pentan-3-yl]-N,N,2-trimethylbenzamide is sourced from PubChem (CID 58636992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).