2-[4-[4-(3-acetylphenoxy)butanoylamino]-3-methylphenoxy]acetic acid

C21H23NO6 — CID 119231587

IUPAC2-[4-[4-(3-acetylphenoxy)butanoylamino]-3-methylphenoxy]acetic acid
SMILESCC(=O)c1cccc(OCCCC(=O)Nc2ccc(OCC(=O)O)cc2C)c1
InChIInChI=1S/C21H23NO6/c1-14-11-18(28-13-21(25)26)8-9-19(14)22-20(24)7-4-10-27-17-6-3-5-16(12-17)15(2)23/h3,5-6,8-9,11-12H,4,7,10,13H2,1-2H3,(H,22,24)(H,25,26)
InChIKeySVYGOKDDFDDPMR-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.46
Rot. Bonds10

About 2-[4-[4-(3-acetylphenoxy)butanoylamino]-3-methylphenoxy]acetic acid

2-[4-[4-(3-acetylphenoxy)butanoylamino]-3-methylphenoxy]acetic acid (PubChem CID 119231587) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-[4-[4-(3-acetylphenoxy)butanoylamino]-3-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(3-acetylphenoxy)butanoylamino]-3-methylphenoxy]acetic acid
PubChem CID119231587
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name2-[4-[4-(3-acetylphenoxy)butanoylamino]-3-methylphenoxy]acetic acid
SMILESCC(=O)c1cccc(OCCCC(=O)Nc2ccc(OCC(=O)O)cc2C)c1
InChIInChI=1S/C21H23NO6/c1-14-11-18(28-13-21(25)26)8-9-19(14)22-20(24)7-4-10-27-17-6-3-5-16(12-17)15(2)23/h3,5-6,8-9,11-12H,4,7,10,13H2,1-2H3,(H,22,24)(H,25,26)
InChIKeySVYGOKDDFDDPMR-UHFFFAOYSA-N
XLogP3.46
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.46
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

2-[4-[4-(2-chlorophenoxy)butanoylamino]-3-methylphenoxy]acetic acid
CID 119231408
2-[4-(butanoylamino)-3-methylphenoxy]acetic acid
CID 119231512
2-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]-3-methylphenoxy]acetic acid
CID 120687330
4-(3-acetylphenoxy)-N-[2-(naphthalen-1-ylamino)-2-oxoethyl]butanamide
CID 60621848
2-[4-[[5-(diethylamino)-5-oxopentanoyl]amino]-3-methylphenoxy]acetic acid
CID 119231553
2-[3-methyl-4-[[2-(3-propan-2-ylphenoxy)acetyl]amino]phenoxy]acetic acid
CID 119231617
3-[4-(3-acetylphenoxy)butanoylamino]-4-propan-2-yloxybenzoic acid
CID 119196492
N-[2-methyl-4-(propanoylamino)phenyl]-4-phenoxybutanamide
CID 131947688
3-amino-N-(4-butoxy-2-methylphenyl)propanamide
CID 39353448
2-[3-methyl-4-(3-methylbutanoylamino)phenoxy]acetic acid
CID 119231825
2-[4-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetic acid
CID 119231456
2-[4-[3-[acetyl(benzyl)amino]propanoylamino]-3-methylphenoxy]acetic acid
CID 119231417

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-acetylphenoxy)butanoylamino]-3-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[4-(3-acetylphenoxy)butanoylamino]-3-methylphenoxy]acetic acid (CID 119231587) is 2-[4-[4-(3-acetylphenoxy)butanoylamino]-3-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-(3-acetylphenoxy)butanoylamino]-3-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-(3-acetylphenoxy)butanoylamino]-3-methylphenoxy]acetic acid is CC(=O)c1cccc(OCCCC(=O)Nc2ccc(OCC(=O)O)cc2C)c1.
What is the InChIKey of 2-[4-[4-(3-acetylphenoxy)butanoylamino]-3-methylphenoxy]acetic acid?
The InChIKey is SVYGOKDDFDDPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-14-11-18(28-13-21(25)26)8-9-19(14)22-20(24)7-4-10-27-17-6-3-5-16(12-17)15(2)23/h3,5-6,8-9,11-12H,4,7,10,13H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 2-[4-[4-(3-acetylphenoxy)butanoylamino]-3-methylphenoxy]acetic acid?
2-[4-[4-(3-acetylphenoxy)butanoylamino]-3-methylphenoxy]acetic acid has a molecular weight of 385.42 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-acetylphenoxy)butanoylamino]-3-methylphenoxy]acetic acid is sourced from PubChem (CID 119231587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).