3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-(naphthalen-1-ylmethylcarbamoyl)phenyl]propanoic acid

C33H30N2O5 — CID 58978970

IUPAC3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-(naphthalen-1-ylmethylcarbamoyl)phenyl]propanoic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(C(=O)NCc2cccc3ccccc23)c1
InChIInChI=1S/C33H30N2O5/c1-22-30(35-33(40-22)25-9-3-2-4-10-25)18-19-39-27-16-14-24(15-17-31(36)37)29(20-27)32(38)34-21-26-12-7-11-23-8-5-6-13-28(23)26/h2-14,16,20H,15,17-19,21H2,1H3,(H,34,38)(H,36,37)
InChIKeyUSPFOYCWLDNBQP-UHFFFAOYSA-N
MW534.61 g/mol
LogP6.37
Rot. Bonds11

About 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-(naphthalen-1-ylmethylcarbamoyl)phenyl]propanoic acid

3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-(naphthalen-1-ylmethylcarbamoyl)phenyl]propanoic acid (PubChem CID 58978970) has the molecular formula C33H30N2O5 and a molecular weight of 534.61 g/mol. Its IUPAC name is 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-(naphthalen-1-ylmethylcarbamoyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-(naphthalen-1-ylmethylcarbamoyl)phenyl]propanoic acid
PubChem CID58978970
Molecular FormulaC33H30N2O5
Molecular Weight534.61 g/mol
Exact Mass534.22
IUPAC Name3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-(naphthalen-1-ylmethylcarbamoyl)phenyl]propanoic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(C(=O)NCc2cccc3ccccc23)c1
InChIInChI=1S/C33H30N2O5/c1-22-30(35-33(40-22)25-9-3-2-4-10-25)18-19-39-27-16-14-24(15-17-31(36)37)29(20-27)32(38)34-21-26-12-7-11-23-8-5-6-13-28(23)26/h2-14,16,20H,15,17-19,21H2,1H3,(H,34,38)(H,36,37)
InChIKeyUSPFOYCWLDNBQP-UHFFFAOYSA-N
XLogP6.37
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979299
3-[2-[[(2-chlorobenzoyl)amino]methyl]-4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid
CID 142193726
3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[[2-(2-phenoxyphenyl)acetyl]amino]methyl]phenyl]propanoic acid
CID 58979054
3-[2-[[(S)-carboxy(phenyl)methyl]carbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979399
3-[2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
CID 10282849
3-[2-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979220
3-[2-(anilinocarbamoyl)-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
CID 59759488
3-[2-[(ethoxycarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979424
3-[2-[[(3-hydroxy-5-methoxybenzoyl)amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 142193709
3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]propanoic acid
CID 58979181
3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[(5-phenylpentanoylamino)methyl]phenyl]propanoic acid
CID 58978995
3-[2-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979022

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-(naphthalen-1-ylmethylcarbamoyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-(naphthalen-1-ylmethylcarbamoyl)phenyl]propanoic acid (CID 58978970) is 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-(naphthalen-1-ylmethylcarbamoyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-(naphthalen-1-ylmethylcarbamoyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-(naphthalen-1-ylmethylcarbamoyl)phenyl]propanoic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(C(=O)NCc2cccc3ccccc23)c1.
What is the InChIKey of 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-(naphthalen-1-ylmethylcarbamoyl)phenyl]propanoic acid?
The InChIKey is USPFOYCWLDNBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O5/c1-22-30(35-33(40-22)25-9-3-2-4-10-25)18-19-39-27-16-14-24(15-17-31(36)37)29(20-27)32(38)34-21-26-12-7-11-23-8-5-6-13-28(23)26/h2-14,16,20H,15,17-19,21H2,1H3,(H,34,38)(H,36,37).
What are the key properties of 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-(naphthalen-1-ylmethylcarbamoyl)phenyl]propanoic acid?
3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-(naphthalen-1-ylmethylcarbamoyl)phenyl]propanoic acid has a molecular weight of 534.61 g/mol, XLogP of 6.37, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-(naphthalen-1-ylmethylcarbamoyl)phenyl]propanoic acid is sourced from PubChem (CID 58978970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).