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

C30H26N2O4 — CID 23402773

IUPAC4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrrole-3-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2cn(-c3ccccc3)cc2C(=O)O)cc1
InChIInChI=1S/C30H26N2O4/c1-21-28(31-29(36-21)23-8-4-2-5-9-23)16-17-35-26-14-12-22(13-15-26)18-24-19-32(20-27(24)30(33)34)25-10-6-3-7-11-25/h2-15,19-20H,16-18H2,1H3,(H,33,34)
InChIKeyFIMKQDMLWGFYLN-UHFFFAOYSA-N
MW478.55 g/mol
LogP6.35
Rot. Bonds9

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

4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrrole-3-carboxylic acid (PubChem CID 23402773) has the molecular formula C30H26N2O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is 4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrrole-3-carboxylic acid
PubChem CID23402773
Molecular FormulaC30H26N2O4
Molecular Weight478.55 g/mol
Exact Mass478.19
IUPAC Name4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrrole-3-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2cn(-c3ccccc3)cc2C(=O)O)cc1
InChIInChI=1S/C30H26N2O4/c1-21-28(31-29(36-21)23-8-4-2-5-9-23)16-17-35-26-14-12-22(13-15-26)18-24-19-32(20-27(24)30(33)34)25-10-6-3-7-11-25/h2-15,19-20H,16-18H2,1H3,(H,33,34)
InChIKeyFIMKQDMLWGFYLN-UHFFFAOYSA-N
XLogP6.35
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Farglitazar
CID 170364
GW 409544
CID 446642
GW-7845
CID 9870584
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-3-(4-(benzyloxy)phenyl)propane
CID 16735159
PD-0333941
CID 10134976
(S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-pyrrol-1-yl-propionic acid
CID 9866595
(2s,3s)-1-(4-Methoxyphenyl)-3-(3-(2-(5-Methyl-2-Phenyloxazol-4-Yl)ethoxy)benzyl)-4-Oxoazetidine-2-Carboxylic Acid
CID 10391684
(5-{3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzyl}-2-phenyl-2H-1,2,3-triazol-4-yl)acetic acid
CID 23402692
(2s)-3-{4-[3-(5-Methyl-2-Phenyl-1,3-Oxazol-4-Yl)propyl]phenyl}-2-(1h-Pyrrol-1-Yl)propanoic Acid
CID 24963031
Phenylpropanoic acid derivative, 40
CID 25014794
Phenylpropanoic acid derivative, 28
CID 44263416
Phenylpropanoic acid derivative, 66
CID 44263426

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrrole-3-carboxylic acid?
The IUPAC name of 4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrrole-3-carboxylic acid (CID 23402773) is 4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrrole-3-carboxylic acid?
The canonical SMILES for 4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrrole-3-carboxylic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2cn(-c3ccccc3)cc2C(=O)O)cc1.
What is the InChIKey of 4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrrole-3-carboxylic acid?
The InChIKey is FIMKQDMLWGFYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O4/c1-21-28(31-29(36-21)23-8-4-2-5-9-23)16-17-35-26-14-12-22(13-15-26)18-24-19-32(20-27(24)30(33)34)25-10-6-3-7-11-25/h2-15,19-20H,16-18H2,1H3,(H,33,34).
What are the key properties of 4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrrole-3-carboxylic acid?
4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrrole-3-carboxylic acid has a molecular weight of 478.55 g/mol, XLogP of 6.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrrole-3-carboxylic acid is sourced from PubChem (CID 23402773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).