3-[4-(3-acetylphenoxy)butanoylamino]-4-propan-2-yloxybenzoic acid

C22H25NO6 — CID 119196492

IUPAC3-[4-(3-acetylphenoxy)butanoylamino]-4-propan-2-yloxybenzoic acid
SMILESCC(=O)c1cccc(OCCCC(=O)Nc2cc(C(=O)O)ccc2OC(C)C)c1
InChIInChI=1S/C22H25NO6/c1-14(2)29-20-10-9-17(22(26)27)13-19(20)23-21(25)8-5-11-28-18-7-4-6-16(12-18)15(3)24/h4,6-7,9-10,12-14H,5,8,11H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyFPOOOCCHOQYLMT-UHFFFAOYSA-N
MW399.44 g/mol
LogP4.17
Rot. Bonds10

About 3-[4-(3-acetylphenoxy)butanoylamino]-4-propan-2-yloxybenzoic acid

3-[4-(3-acetylphenoxy)butanoylamino]-4-propan-2-yloxybenzoic acid (PubChem CID 119196492) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is 3-[4-(3-acetylphenoxy)butanoylamino]-4-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name3-[4-(3-acetylphenoxy)butanoylamino]-4-propan-2-yloxybenzoic acid
PubChem CID119196492
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name3-[4-(3-acetylphenoxy)butanoylamino]-4-propan-2-yloxybenzoic acid
SMILESCC(=O)c1cccc(OCCCC(=O)Nc2cc(C(=O)O)ccc2OC(C)C)c1
InChIInChI=1S/C22H25NO6/c1-14(2)29-20-10-9-17(22(26)27)13-19(20)23-21(25)8-5-11-28-18-7-4-6-16(12-18)15(3)24/h4,6-7,9-10,12-14H,5,8,11H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyFPOOOCCHOQYLMT-UHFFFAOYSA-N
XLogP4.17
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-oxo-4-phenylbutanoyl)amino]-4-propan-2-yloxybenzoic acid
CID 119196561
2-[4-(3-acetylphenoxy)butanoylamino]propanoic acid
CID 119225405
3-[3-(4-methylpentan-2-yloxy)propanoylamino]-4-propan-2-yloxybenzoic acid
CID 119196415
3-[4-(methylamino)-4-oxobutoxy]benzoic acid
CID 63891368
(2S,3S)-2-[4-(3-acetylphenoxy)butanoylamino]-3-methylpentanoic acid
CID 119194094
3-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-propan-2-yloxybenzoic acid
CID 120686170
2-[4-[4-(3-acetylphenoxy)butanoylamino]-3-methylphenoxy]acetic acid
CID 119231587
3-[[2-(2,6-dimethylphenyl)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 120686173
3-[[2-(4-methylphenoxy)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196498
(2R)-2-[4-(3-acetylphenoxy)butanoylamino]-4-methylpentanoic acid
CID 119364270
4-hydroxy-3-(4-phenoxybutanoylamino)benzoic acid
CID 108753979
4-(3-acetylphenoxy)-N-propan-2-ylsulfonylbutanamide
CID 48910823

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-acetylphenoxy)butanoylamino]-4-propan-2-yloxybenzoic acid?
The IUPAC name of 3-[4-(3-acetylphenoxy)butanoylamino]-4-propan-2-yloxybenzoic acid (CID 119196492) is 3-[4-(3-acetylphenoxy)butanoylamino]-4-propan-2-yloxybenzoic acid.
What is the SMILES notation for 3-[4-(3-acetylphenoxy)butanoylamino]-4-propan-2-yloxybenzoic acid?
The canonical SMILES for 3-[4-(3-acetylphenoxy)butanoylamino]-4-propan-2-yloxybenzoic acid is CC(=O)c1cccc(OCCCC(=O)Nc2cc(C(=O)O)ccc2OC(C)C)c1.
What is the InChIKey of 3-[4-(3-acetylphenoxy)butanoylamino]-4-propan-2-yloxybenzoic acid?
The InChIKey is FPOOOCCHOQYLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-14(2)29-20-10-9-17(22(26)27)13-19(20)23-21(25)8-5-11-28-18-7-4-6-16(12-18)15(3)24/h4,6-7,9-10,12-14H,5,8,11H2,1-3H3,(H,23,25)(H,26,27).
What are the key properties of 3-[4-(3-acetylphenoxy)butanoylamino]-4-propan-2-yloxybenzoic acid?
3-[4-(3-acetylphenoxy)butanoylamino]-4-propan-2-yloxybenzoic acid has a molecular weight of 399.44 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-acetylphenoxy)butanoylamino]-4-propan-2-yloxybenzoic acid is sourced from PubChem (CID 119196492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).