4-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methyl-N-(2-oxopropyl)benzamide

C30H43NO4 — CID 142901597

IUPAC4-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methyl-N-(2-oxopropyl)benzamide
SMILESCCC(CC)(c1ccc(OCC(C)(O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NCC(C)=O)c(C)c1
InChIInChI=1S/C30H43NO4/c1-10-30(11-2,23-12-14-25(20(3)16-23)27(33)31-18-22(5)32)24-13-15-26(21(4)17-24)35-19-29(9,34)28(6,7)8/h12-17,34H,10-11,18-19H2,1-9H3,(H,31,33)
InChIKeyMPOYYXYKOQKXOE-UHFFFAOYSA-N
MW481.68 g/mol
LogP5.90
Rot. Bonds10

About 4-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methyl-N-(2-oxopropyl)benzamide

4-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methyl-N-(2-oxopropyl)benzamide (PubChem CID 142901597) has the molecular formula C30H43NO4 and a molecular weight of 481.68 g/mol. Its IUPAC name is 4-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methyl-N-(2-oxopropyl)benzamide.

Molecular Properties

Compound Name4-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methyl-N-(2-oxopropyl)benzamide
PubChem CID142901597
Molecular FormulaC30H43NO4
Molecular Weight481.68 g/mol
Exact Mass481.32
IUPAC Name4-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methyl-N-(2-oxopropyl)benzamide
SMILESCCC(CC)(c1ccc(OCC(C)(O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NCC(C)=O)c(C)c1
InChIInChI=1S/C30H43NO4/c1-10-30(11-2,23-12-14-25(20(3)16-23)27(33)31-18-22(5)32)24-13-15-26(21(4)17-24)35-19-29(9,34)28(6,7)8/h12-17,34H,10-11,18-19H2,1-9H3,(H,31,33)
InChIKeyMPOYYXYKOQKXOE-UHFFFAOYSA-N
XLogP5.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.68
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2-hydroxyethyl)-2-methylbenzamide
CID 10479091
methyl 4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoate
CID 10387652
[(E)-1-[4-[3-[4-(carboxymethylcarbamoyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-methylpent-1-en-3-yl]oxidanium
CID 143055090
2-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid
CID 11408642
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
[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl] ethanesulfonate
CID 11408888
2-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]sulfonylacetic acid
CID 11249140
2-[[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid
CID 10481423
2-chloro-4-[3-[3-methyl-4-[(2-methylpropan-2-yl)oxymethoxy]phenyl]pentan-3-yl]benzoic acid
CID 142901561
(2S)-3-[4-[3-[4-[(Z)-4-ethyl-4-hydroxyhex-2-en-2-yl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 69334841
3-[4-[3-[4-(4-ethyl-4-hydroxyhex-2-en-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 69334847
3-[4-[3-[4-[(E)-4-ethyl-4-hydroxyhex-2-en-2-yl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 87788090

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methyl-N-(2-oxopropyl)benzamide?
The IUPAC name of 4-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methyl-N-(2-oxopropyl)benzamide (CID 142901597) is 4-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methyl-N-(2-oxopropyl)benzamide.
What is the SMILES notation for 4-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methyl-N-(2-oxopropyl)benzamide?
The canonical SMILES for 4-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methyl-N-(2-oxopropyl)benzamide is CCC(CC)(c1ccc(OCC(C)(O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NCC(C)=O)c(C)c1.
What is the InChIKey of 4-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methyl-N-(2-oxopropyl)benzamide?
The InChIKey is MPOYYXYKOQKXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43NO4/c1-10-30(11-2,23-12-14-25(20(3)16-23)27(33)31-18-22(5)32)24-13-15-26(21(4)17-24)35-19-29(9,34)28(6,7)8/h12-17,34H,10-11,18-19H2,1-9H3,(H,31,33).
What are the key properties of 4-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methyl-N-(2-oxopropyl)benzamide?
4-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methyl-N-(2-oxopropyl)benzamide has a molecular weight of 481.68 g/mol, XLogP of 5.90, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methyl-N-(2-oxopropyl)benzamide is sourced from PubChem (CID 142901597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).