(Z)-3-(3-methylphenyl)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid

C15H16N2O3 — CID 35752875

IUPAC(Z)-3-(3-methylphenyl)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid
SMILESCc1cccc(/C=C(\C(=O)O)c2nnc(C(C)C)o2)c1
InChIInChI=1S/C15H16N2O3/c1-9(2)13-16-17-14(20-13)12(15(18)19)8-11-6-4-5-10(3)7-11/h4-9H,1-3H3,(H,18,19)/b12-8-
InChIKeyBQAZXYGVMHRGOF-WQLSENKSSA-N
MW272.30 g/mol
LogP3.13
Rot. Bonds4

About (Z)-3-(3-methylphenyl)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid

(Z)-3-(3-methylphenyl)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid (PubChem CID 35752875) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is (Z)-3-(3-methylphenyl)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(3-methylphenyl)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid
PubChem CID35752875
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name(Z)-3-(3-methylphenyl)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid
SMILESCc1cccc(/C=C(\C(=O)O)c2nnc(C(C)C)o2)c1
InChIInChI=1S/C15H16N2O3/c1-9(2)13-16-17-14(20-13)12(15(18)19)8-11-6-4-5-10(3)7-11/h4-9H,1-3H3,(H,18,19)/b12-8-
InChIKeyBQAZXYGVMHRGOF-WQLSENKSSA-N
XLogP3.13
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methylphenyl)methyl]-5-propan-2-yl-1,3,4-oxadiazole-2-carboxamide
CID 110393000
(Z)-3-(3-ethoxyphenyl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid
CID 35752809
(3-methylphenyl)-[4-(5-propan-2-yl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]methanone
CID 110396543
3-methyl-2-[(3-methylphenyl)methylidene]butan-1-ol
CID 79334428
3-methyl-4-(3-methylphenyl)but-3-en-2-one
CID 67408279
(Z)-3-(3-hydroxyphenyl)-2-(2-methoxy-5-methylphenyl)prop-2-enoic acid
CID 83956118
N-(3-bromophenyl)-5-propan-2-yl-1,3,4-oxadiazole-2-carboxamide
CID 110393138
(Z)-2-(4-methylphenyl)-3-(3-propan-2-yloxyphenyl)prop-2-enoic acid
CID 83952197
(Z)-2-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)prop-2-enoic acid
CID 83955419
5-(3-methylanilino)-N-phenyl-1,3,4-oxadiazole-2-carboxamide
CID 69190593
methyl 5-propan-2-yl-1,3,4-oxadiazole-2-carboxylate
CID 112618977
(Z)-2-(2,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid
CID 83952415

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-methylphenyl)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(3-methylphenyl)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid (CID 35752875) is (Z)-3-(3-methylphenyl)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(3-methylphenyl)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(3-methylphenyl)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid is Cc1cccc(/C=C(\C(=O)O)c2nnc(C(C)C)o2)c1.
What is the InChIKey of (Z)-3-(3-methylphenyl)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid?
The InChIKey is BQAZXYGVMHRGOF-WQLSENKSSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-9(2)13-16-17-14(20-13)12(15(18)19)8-11-6-4-5-10(3)7-11/h4-9H,1-3H3,(H,18,19)/b12-8-.
What are the key properties of (Z)-3-(3-methylphenyl)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid?
(Z)-3-(3-methylphenyl)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid has a molecular weight of 272.30 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-methylphenyl)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 35752875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).