Phenylpropanoic acid derivative, 17d

C25H25N3O3 — CID 10223583

IUPAC3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrazol-1-ylpropanoic acid
SMILESCC1=C(N=C(O1)C2=CC=CC=C2)CCCC3=CC=C(C=C3)CC(C(=O)O)N4C=CC=N4
InChIInChI=1S/C25H25N3O3/c1-18-22(27-24(31-18)21-8-3-2-4-9-21)10-5-7-19-11-13-20(14-12-19)17-23(25(29)30)28-16-6-15-26-28/h2-4,6,8-9,11-16,23H,5,7,10,17H2,1H3,(H,29,30)
InChIKeyRCUTXJICVDHZFT-UHFFFAOYSA-N
MW415.50 g/mol
LogP5.00
Rot. Bonds9

About Phenylpropanoic acid derivative, 17d

Phenylpropanoic acid derivative, 17d (PubChem CID 10223583) has the molecular formula C25H25N3O3 and a molecular weight of 415.50 g/mol. Its IUPAC name is 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrazol-1-ylpropanoic acid.

Molecular Properties

Compound NamePhenylpropanoic acid derivative, 17d
PubChem CID10223583
Molecular FormulaC25H25N3O3
Molecular Weight415.50 g/mol
Exact Mass415.19
IUPAC Name3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrazol-1-ylpropanoic acid
SMILESCC1=C(N=C(O1)C2=CC=CC=C2)CCCC3=CC=C(C=C3)CC(C(=O)O)N4C=CC=N4
InChIInChI=1S/C25H25N3O3/c1-18-22(27-24(31-18)21-8-3-2-4-9-21)10-5-7-19-11-13-20(14-12-19)17-23(25(29)30)28-16-6-15-26-28/h2-4,6,8-9,11-16,23H,5,7,10,17H2,1H3,(H,29,30)
InChIKeyRCUTXJICVDHZFT-UHFFFAOYSA-N
XLogP5.00
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity560

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-pyrrol-1-yl-propionic acid
CID 9866595
(2S)-3-{4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl}-2-(2H-1,2,3-triazol-2-yl)propanoic acid
CID 11339029
(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
Phenylpropanoic acid derivative, 17e
CID 44246274
Phenylpropanoic acid derivative, 55
CID 10296059
Phenylpropanoic acid derivative, 29
CID 44263417
Phenylpropanoic acid derivative, 74
CID 44263427
Phenylpropanoic acid derivative, 75
CID 44263428
3-{4-[3-(5-Methyl-2-phenyl-oxazol-4-yl)-propyl]-phenyl}-2-[1,2,3]triazol-2-yl-propionic acid
CID 10202000

Frequently Asked Questions

What is the IUPAC name of Phenylpropanoic acid derivative, 17d?
The IUPAC name of Phenylpropanoic acid derivative, 17d (CID 10223583) is 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrazol-1-ylpropanoic acid.
What is the SMILES notation for Phenylpropanoic acid derivative, 17d?
The canonical SMILES for Phenylpropanoic acid derivative, 17d is CC1=C(N=C(O1)C2=CC=CC=C2)CCCC3=CC=C(C=C3)CC(C(=O)O)N4C=CC=N4.
What is the InChIKey of Phenylpropanoic acid derivative, 17d?
The InChIKey is RCUTXJICVDHZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-18-22(27-24(31-18)21-8-3-2-4-9-21)10-5-7-19-11-13-20(14-12-19)17-23(25(29)30)28-16-6-15-26-28/h2-4,6,8-9,11-16,23H,5,7,10,17H2,1H3,(H,29,30).
What are the key properties of Phenylpropanoic acid derivative, 17d?
Phenylpropanoic acid derivative, 17d has a molecular weight of 415.50 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Phenylpropanoic acid derivative, 17d is sourced from PubChem (CID 10223583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).