(E)-3-[4-[(E)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethenyl]phenyl]prop-2-enoic acid

C21H17NO3 — CID 19965675

IUPAC(E)-3-[4-[(E)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethenyl]phenyl]prop-2-enoic acid
SMILESCc1oc(-c2ccccc2)nc1/C=C/c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C21H17NO3/c1-15-19(22-21(25-15)18-5-3-2-4-6-18)13-11-16-7-9-17(10-8-16)12-14-20(23)24/h2-14H,1H3,(H,23,24)/b13-11+,14-12+
InChIKeyZTFNPAPSUJKOTR-PHEQNACWSA-N
MW331.37 g/mol
LogP4.92
Rot. Bonds5

About (E)-3-[4-[(E)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethenyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethenyl]phenyl]prop-2-enoic acid (PubChem CID 19965675) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethenyl]phenyl]prop-2-enoic acid
PubChem CID19965675
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name(E)-3-[4-[(E)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethenyl]phenyl]prop-2-enoic acid
SMILESCc1oc(-c2ccccc2)nc1/C=C/c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C21H17NO3/c1-15-19(22-21(25-15)18-5-3-2-4-6-18)13-11-16-7-9-17(10-8-16)12-14-20(23)24/h2-14H,1H3,(H,23,24)/b13-11+,14-12+
InChIKeyZTFNPAPSUJKOTR-PHEQNACWSA-N
XLogP4.92
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[(E)-2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethenyl]phenyl]prop-2-enoate
CID 19965668
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 16588525
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
methyl 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoate
CID 54227540
3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoic acid
CID 69082014
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
CID 131855579
CID 131855579
azane;3-phenylprop-2-enoic acid
CID 66894546

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethenyl]phenyl]prop-2-enoic acid (CID 19965675) is (E)-3-[4-[(E)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethenyl]phenyl]prop-2-enoic acid is Cc1oc(-c2ccccc2)nc1/C=C/c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[(E)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethenyl]phenyl]prop-2-enoic acid?
The InChIKey is ZTFNPAPSUJKOTR-PHEQNACWSA-N. The full InChI is InChI=1S/C21H17NO3/c1-15-19(22-21(25-15)18-5-3-2-4-6-18)13-11-16-7-9-17(10-8-16)12-14-20(23)24/h2-14H,1H3,(H,23,24)/b13-11+,14-12+.
What are the key properties of (E)-3-[4-[(E)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 331.37 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 19965675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).