3-[4-[1-[2-(4-bromophenyl)-4-propan-2-yl-1,3-oxazol-5-yl]ethoxy]-2-methylphenyl]propanoic acid

C24H26BrNO4 — CID 58765750

IUPAC3-[4-[1-[2-(4-bromophenyl)-4-propan-2-yl-1,3-oxazol-5-yl]ethoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(OC(C)c2oc(-c3ccc(Br)cc3)nc2C(C)C)ccc1CCC(=O)O
InChIInChI=1S/C24H26BrNO4/c1-14(2)22-23(30-24(26-22)18-5-9-19(25)10-6-18)16(4)29-20-11-7-17(15(3)13-20)8-12-21(27)28/h5-7,9-11,13-14,16H,8,12H2,1-4H3,(H,27,28)
InChIKeyQXQIWVPXOQKYRE-UHFFFAOYSA-N
MW472.38 g/mol
LogP6.69
Rot. Bonds8

About 3-[4-[1-[2-(4-bromophenyl)-4-propan-2-yl-1,3-oxazol-5-yl]ethoxy]-2-methylphenyl]propanoic acid

3-[4-[1-[2-(4-bromophenyl)-4-propan-2-yl-1,3-oxazol-5-yl]ethoxy]-2-methylphenyl]propanoic acid (PubChem CID 58765750) has the molecular formula C24H26BrNO4 and a molecular weight of 472.38 g/mol. Its IUPAC name is 3-[4-[1-[2-(4-bromophenyl)-4-propan-2-yl-1,3-oxazol-5-yl]ethoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[1-[2-(4-bromophenyl)-4-propan-2-yl-1,3-oxazol-5-yl]ethoxy]-2-methylphenyl]propanoic acid
PubChem CID58765750
Molecular FormulaC24H26BrNO4
Molecular Weight472.38 g/mol
Exact Mass471.10
IUPAC Name3-[4-[1-[2-(4-bromophenyl)-4-propan-2-yl-1,3-oxazol-5-yl]ethoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(OC(C)c2oc(-c3ccc(Br)cc3)nc2C(C)C)ccc1CCC(=O)O
InChIInChI=1S/C24H26BrNO4/c1-14(2)22-23(30-24(26-22)18-5-9-19(25)10-6-18)16(4)29-20-11-7-17(15(3)13-20)8-12-21(27)28/h5-7,9-11,13-14,16H,8,12H2,1-4H3,(H,27,28)
InChIKeyQXQIWVPXOQKYRE-UHFFFAOYSA-N
XLogP6.69
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.38
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[1-[2-(4-bromophenyl)-4-propan-2-yl-1,3-oxazol-5-yl]ethoxy]-2-methylphenyl]propanoic acid with MolForge

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Related Compounds

3-[2-methyl-4-[(2S)-2-[5-methyl-2-(4-pyrimidin-2-ylphenyl)-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid
CID 10217101
3-(4-bromo-2-methylphenyl)propanoic acid
CID 69202839
3-[2-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979220
3-[2-methyl-4-[2-[5-methyl-2-[4-(5-methyl-2-pyridinyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
CID 58626627
3-[2-methyl-4-[1-[5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
CID 10289263
3-[2-methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 10127726
3-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoic acid
CID 10127507
methyl 2-[2-methyl-4-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propoxy]phenyl]acetate;2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propan-1-ol
CID 158023337
3-[2-methyl-4-[3-[5-methyl-2-(4-pyridin-2-ylphenyl)-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid
CID 58626648
2-(2-methyl-4-propan-2-yloxyphenyl)acetic acid
CID 82264574
3-(2-methyl-4-phenylmethoxyphenyl)propanoic acid
CID 59522903
3-[2-methyl-4-[(2S)-2-[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]phenyl]propanoic acid
CID 10174336

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[2-(4-bromophenyl)-4-propan-2-yl-1,3-oxazol-5-yl]ethoxy]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[1-[2-(4-bromophenyl)-4-propan-2-yl-1,3-oxazol-5-yl]ethoxy]-2-methylphenyl]propanoic acid (CID 58765750) is 3-[4-[1-[2-(4-bromophenyl)-4-propan-2-yl-1,3-oxazol-5-yl]ethoxy]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[1-[2-(4-bromophenyl)-4-propan-2-yl-1,3-oxazol-5-yl]ethoxy]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[1-[2-(4-bromophenyl)-4-propan-2-yl-1,3-oxazol-5-yl]ethoxy]-2-methylphenyl]propanoic acid is Cc1cc(OC(C)c2oc(-c3ccc(Br)cc3)nc2C(C)C)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-[1-[2-(4-bromophenyl)-4-propan-2-yl-1,3-oxazol-5-yl]ethoxy]-2-methylphenyl]propanoic acid?
The InChIKey is QXQIWVPXOQKYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrNO4/c1-14(2)22-23(30-24(26-22)18-5-9-19(25)10-6-18)16(4)29-20-11-7-17(15(3)13-20)8-12-21(27)28/h5-7,9-11,13-14,16H,8,12H2,1-4H3,(H,27,28).
What are the key properties of 3-[4-[1-[2-(4-bromophenyl)-4-propan-2-yl-1,3-oxazol-5-yl]ethoxy]-2-methylphenyl]propanoic acid?
3-[4-[1-[2-(4-bromophenyl)-4-propan-2-yl-1,3-oxazol-5-yl]ethoxy]-2-methylphenyl]propanoic acid has a molecular weight of 472.38 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[2-(4-bromophenyl)-4-propan-2-yl-1,3-oxazol-5-yl]ethoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 58765750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).