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

C13H12N2O4 — CID 29018302

IUPAC(E)-3-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1noc(COc2cccc(/C=C/C(=O)O)c2)n1
InChIInChI=1S/C13H12N2O4/c1-9-14-12(19-15-9)8-18-11-4-2-3-10(7-11)5-6-13(16)17/h2-7H,8H2,1H3,(H,16,17)/b6-5+
InChIKeyIRSJPLYHWHWVKM-AATRIKPKSA-N
MW260.25 g/mol
LogP2.05
Rot. Bonds5

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

(E)-3-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 29018302) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is (E)-3-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]prop-2-enoic acid
PubChem CID29018302
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name(E)-3-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1noc(COc2cccc(/C=C/C(=O)O)c2)n1
InChIInChI=1S/C13H12N2O4/c1-9-14-12(19-15-9)8-18-11-4-2-3-10(7-11)5-6-13(16)17/h2-7H,8H2,1H3,(H,16,17)/b6-5+
InChIKeyIRSJPLYHWHWVKM-AATRIKPKSA-N
XLogP2.05
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]prop-2-enoic acid
CID 97301415
[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 86956358
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
(E)-3-[3-[(5-fluoro-2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 105372222
(1S)-1-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]ethanol
CID 78934177
(E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42201925
3-(3-prop-2-enoxyphenyl)prop-2-enoic acid
CID 74580611
(E)-3-[3-(1H-benzimidazol-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 58740567
(E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid
CID 94208108
[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]-phenylmethanone
CID 18165734
(E)-3-[3-[(E)-3-chloroprop-2-enoxy]phenyl]prop-2-enoic acid
CID 29018429
(E)-3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 29018393

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]prop-2-enoic acid (CID 29018302) is (E)-3-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]prop-2-enoic acid is Cc1noc(COc2cccc(/C=C/C(=O)O)c2)n1.
What is the InChIKey of (E)-3-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is IRSJPLYHWHWVKM-AATRIKPKSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-9-14-12(19-15-9)8-18-11-4-2-3-10(7-11)5-6-13(16)17/h2-7H,8H2,1H3,(H,16,17)/b6-5+.
What are the key properties of (E)-3-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]prop-2-enoic acid?
(E)-3-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 260.25 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 29018302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).