4-[2-methyl-5-[4-[2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]phenyl]-1,3-oxazol-4-yl]benzoic acid

C28H26N2O5 — CID 139721380

IUPAC4-[2-methyl-5-[4-[2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]phenyl]-1,3-oxazol-4-yl]benzoic acid
SMILESCc1nc(-c2ccc(C(=O)O)cc2)c(-c2ccc(CCNCC(=O)OCc3ccccc3)cc2)o1
InChIInChI=1S/C28H26N2O5/c1-19-30-26(22-11-13-24(14-12-22)28(32)33)27(35-19)23-9-7-20(8-10-23)15-16-29-17-25(31)34-18-21-5-3-2-4-6-21/h2-14,29H,15-18H2,1H3,(H,32,33)
InChIKeyZZDYGCYUMUJCRD-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.89
Rot. Bonds10

About 4-[2-methyl-5-[4-[2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]phenyl]-1,3-oxazol-4-yl]benzoic acid

4-[2-methyl-5-[4-[2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]phenyl]-1,3-oxazol-4-yl]benzoic acid (PubChem CID 139721380) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is 4-[2-methyl-5-[4-[2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]phenyl]-1,3-oxazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-methyl-5-[4-[2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]phenyl]-1,3-oxazol-4-yl]benzoic acid
PubChem CID139721380
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Name4-[2-methyl-5-[4-[2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]phenyl]-1,3-oxazol-4-yl]benzoic acid
SMILESCc1nc(-c2ccc(C(=O)O)cc2)c(-c2ccc(CCNCC(=O)OCc3ccccc3)cc2)o1
InChIInChI=1S/C28H26N2O5/c1-19-30-26(22-11-13-24(14-12-22)28(32)33)27(35-19)23-9-7-20(8-10-23)15-16-29-17-25(31)34-18-21-5-3-2-4-6-21/h2-14,29H,15-18H2,1H3,(H,32,33)
InChIKeyZZDYGCYUMUJCRD-UHFFFAOYSA-N
XLogP4.89
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-5-[4-[2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]phenyl]-1,3-oxazol-4-yl]benzoic acid?
The IUPAC name of 4-[2-methyl-5-[4-[2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]phenyl]-1,3-oxazol-4-yl]benzoic acid (CID 139721380) is 4-[2-methyl-5-[4-[2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]phenyl]-1,3-oxazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-methyl-5-[4-[2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]phenyl]-1,3-oxazol-4-yl]benzoic acid?
The canonical SMILES for 4-[2-methyl-5-[4-[2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]phenyl]-1,3-oxazol-4-yl]benzoic acid is Cc1nc(-c2ccc(C(=O)O)cc2)c(-c2ccc(CCNCC(=O)OCc3ccccc3)cc2)o1.
What is the InChIKey of 4-[2-methyl-5-[4-[2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]phenyl]-1,3-oxazol-4-yl]benzoic acid?
The InChIKey is ZZDYGCYUMUJCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-19-30-26(22-11-13-24(14-12-22)28(32)33)27(35-19)23-9-7-20(8-10-23)15-16-29-17-25(31)34-18-21-5-3-2-4-6-21/h2-14,29H,15-18H2,1H3,(H,32,33).
What are the key properties of 4-[2-methyl-5-[4-[2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]phenyl]-1,3-oxazol-4-yl]benzoic acid?
4-[2-methyl-5-[4-[2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]phenyl]-1,3-oxazol-4-yl]benzoic acid has a molecular weight of 470.53 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-5-[4-[2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]phenyl]-1,3-oxazol-4-yl]benzoic acid is sourced from PubChem (CID 139721380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).