2-[[3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propylamino]methyl]benzoic acid

C29H30N2O4 — CID 154053953

IUPAC2-[[3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propylamino]methyl]benzoic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(CCCNCc2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H30N2O4/c1-21-27(31-28(35-21)23-9-3-2-4-10-23)17-19-34-25-15-13-22(14-16-25)8-7-18-30-20-24-11-5-6-12-26(24)29(32)33/h2-6,9-16,30H,7-8,17-20H2,1H3,(H,32,33)
InChIKeyVCIASPGKHXESOL-UHFFFAOYSA-N
MW470.57 g/mol
LogP5.69
Rot. Bonds12

About 2-[[3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propylamino]methyl]benzoic acid

2-[[3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propylamino]methyl]benzoic acid (PubChem CID 154053953) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is 2-[[3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propylamino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propylamino]methyl]benzoic acid
PubChem CID154053953
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Name2-[[3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propylamino]methyl]benzoic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(CCCNCc2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H30N2O4/c1-21-27(31-28(35-21)23-9-3-2-4-10-23)17-19-34-25-15-13-22(14-16-25)8-7-18-30-20-24-11-5-6-12-26(24)29(32)33/h2-6,9-16,30H,7-8,17-20H2,1H3,(H,32,33)
InChIKeyVCIASPGKHXESOL-UHFFFAOYSA-N
XLogP5.69
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.69
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-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]anilino]methyl]benzoic acid
CID 22712164
N-[[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-phenylmethanamine
CID 59964502
4-[2-[4-(chloromethyl)phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 11809594
dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate
CID 6918417
methyl 2-methyl-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 59948196
2-[carboxymethyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 11189438
1-hydroxy-3-methyl-1-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]urea
CID 15646286
methyl (2S)-2-amino-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 10714801
4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-nitroso-3-oxo-N-phenylbutanamide
CID 91099870
ethane;[2-[3-hydroxy-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]but-3-enyl]phenyl]-phenylmethanone
CID 143433753
3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]methyl]-3-oxopropanoic acid
CID 10862268
4-[2-(4-ethylphenoxy)ethyl]-5-methyl-2-phenyl-1,3-oxazole;1-methyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrole-3-carboxylic acid
CID 162081195

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propylamino]methyl]benzoic acid?
The IUPAC name of 2-[[3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propylamino]methyl]benzoic acid (CID 154053953) is 2-[[3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propylamino]methyl]benzoic acid.
What is the SMILES notation for 2-[[3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propylamino]methyl]benzoic acid?
The canonical SMILES for 2-[[3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propylamino]methyl]benzoic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCCNCc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propylamino]methyl]benzoic acid?
The InChIKey is VCIASPGKHXESOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-21-27(31-28(35-21)23-9-3-2-4-10-23)17-19-34-25-15-13-22(14-16-25)8-7-18-30-20-24-11-5-6-12-26(24)29(32)33/h2-6,9-16,30H,7-8,17-20H2,1H3,(H,32,33).
What are the key properties of 2-[[3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propylamino]methyl]benzoic acid?
2-[[3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propylamino]methyl]benzoic acid has a molecular weight of 470.57 g/mol, XLogP of 5.69, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propylamino]methyl]benzoic acid is sourced from PubChem (CID 154053953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).