2-[4-(2,4-dimethylpent-4-enoylamino)-3-methylphenoxy]acetic acid

C16H21NO4 — CID 120687346

IUPAC2-[4-(2,4-dimethylpent-4-enoylamino)-3-methylphenoxy]acetic acid
SMILESC=C(C)CC(C)C(=O)Nc1ccc(OCC(=O)O)cc1C
InChIInChI=1S/C16H21NO4/c1-10(2)7-12(4)16(20)17-14-6-5-13(8-11(14)3)21-9-15(18)19/h5-6,8,12H,1,7,9H2,2-4H3,(H,17,20)(H,18,19)
InChIKeyWCSBXPKFGYJYMM-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.00
Rot. Bonds7

About 2-[4-(2,4-dimethylpent-4-enoylamino)-3-methylphenoxy]acetic acid

2-[4-(2,4-dimethylpent-4-enoylamino)-3-methylphenoxy]acetic acid (PubChem CID 120687346) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[4-(2,4-dimethylpent-4-enoylamino)-3-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(2,4-dimethylpent-4-enoylamino)-3-methylphenoxy]acetic acid
PubChem CID120687346
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[4-(2,4-dimethylpent-4-enoylamino)-3-methylphenoxy]acetic acid
SMILESC=C(C)CC(C)C(=O)Nc1ccc(OCC(=O)O)cc1C
InChIInChI=1S/C16H21NO4/c1-10(2)7-12(4)16(20)17-14-6-5-13(8-11(14)3)21-9-15(18)19/h5-6,8,12H,1,7,9H2,2-4H3,(H,17,20)(H,18,19)
InChIKeyWCSBXPKFGYJYMM-UHFFFAOYSA-N
XLogP3.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[3-methyl-4-(3-methylbutanoylamino)phenoxy]acetic acid
CID 119231825
2-[3-methyl-4-[2-(3-methylphenoxy)propanoylamino]phenoxy]acetic acid
CID 17342101
2-[3-methyl-4-[[2-(3-propan-2-ylphenoxy)acetyl]amino]phenoxy]acetic acid
CID 119231617
2-[4-(butanoylamino)-3-methylphenoxy]acetic acid
CID 119231512
2-[4-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylphenoxy]acetic acid
CID 17358791
2-[4-[[2-(4-iodophenoxy)acetyl]amino]-3-methylphenoxy]acetic acid
CID 17342102
2-[4-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-methylphenoxy]acetic acid
CID 119231516
2-[4-(cyclobutanecarbonylamino)-3-methylphenoxy]acetic acid
CID 119231823
2-[4-[[2-(2-ethylphenoxy)acetyl]amino]-3-methylphenoxy]acetic acid
CID 119231680
2-bromo-N-(4-ethoxy-2-methylphenyl)propanamide
CID 107904117
2-chloro-N-(4-ethoxy-2-methylphenyl)propanamide
CID 60933889
N-(4-ethoxy-2-methylphenyl)-2-methoxypropanamide
CID 47312187

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dimethylpent-4-enoylamino)-3-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-(2,4-dimethylpent-4-enoylamino)-3-methylphenoxy]acetic acid (CID 120687346) is 2-[4-(2,4-dimethylpent-4-enoylamino)-3-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-(2,4-dimethylpent-4-enoylamino)-3-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-(2,4-dimethylpent-4-enoylamino)-3-methylphenoxy]acetic acid is C=C(C)CC(C)C(=O)Nc1ccc(OCC(=O)O)cc1C.
What is the InChIKey of 2-[4-(2,4-dimethylpent-4-enoylamino)-3-methylphenoxy]acetic acid?
The InChIKey is WCSBXPKFGYJYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-10(2)7-12(4)16(20)17-14-6-5-13(8-11(14)3)21-9-15(18)19/h5-6,8,12H,1,7,9H2,2-4H3,(H,17,20)(H,18,19).
What are the key properties of 2-[4-(2,4-dimethylpent-4-enoylamino)-3-methylphenoxy]acetic acid?
2-[4-(2,4-dimethylpent-4-enoylamino)-3-methylphenoxy]acetic acid has a molecular weight of 291.35 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dimethylpent-4-enoylamino)-3-methylphenoxy]acetic acid is sourced from PubChem (CID 120687346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).