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

C13H11ClN2O3 — CID 123762972

IUPAC3-[4-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]prop-2-enoic acid
SMILESCc1noc(Cc2cc(Cl)ccc2C=CC(=O)O)n1
InChIInChI=1S/C13H11ClN2O3/c1-8-15-12(19-16-8)7-10-6-11(14)4-2-9(10)3-5-13(17)18/h2-6H,7H2,1H3,(H,17,18)
InChIKeyWAZCSSHAHRVWQI-UHFFFAOYSA-N
MW278.70 g/mol
LogP2.72
Rot. Bonds4

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

3-[4-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 123762972) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.70 g/mol. Its IUPAC name is 3-[4-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID123762972
Molecular FormulaC13H11ClN2O3
Molecular Weight278.70 g/mol
Exact Mass278.05
IUPAC Name3-[4-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]prop-2-enoic acid
SMILESCc1noc(Cc2cc(Cl)ccc2C=CC(=O)O)n1
InChIInChI=1S/C13H11ClN2O3/c1-8-15-12(19-16-8)7-10-6-11(14)4-2-9(10)3-5-13(17)18/h2-6H,7H2,1H3,(H,17,18)
InChIKeyWAZCSSHAHRVWQI-UHFFFAOYSA-N
XLogP2.72
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 52.72
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

3-[4-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1-[4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 123347646
2,4-dichloro-N-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide
CID 90562040
(E)-3-[2-[bis(2-methylpropyl)amino]-4-chlorophenyl]prop-2-enoic acid
CID 114858224
(E)-3-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]prop-2-enoic acid
CID 29018302
(E)-3-[2-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]-4-chlorophenyl]prop-2-enoic acid
CID 145126282
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
N-[(2,4-dichlorophenyl)methyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 86931665
N'-(4-chloro-2-methylphenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]oxamide
CID 84584328
N-[(2,5-dichlorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103845009
(E)-3-(2-chloro-5-methylphenyl)prop-2-enoic acid
CID 21495548
(E)-3-(6-chloroisoquinolin-1-yl)prop-2-enoic acid
CID 82580124
N-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 90562094

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]prop-2-enoic acid (CID 123762972) is 3-[4-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]prop-2-enoic acid is Cc1noc(Cc2cc(Cl)ccc2C=CC(=O)O)n1.
What is the InChIKey of 3-[4-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is WAZCSSHAHRVWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c1-8-15-12(19-16-8)7-10-6-11(14)4-2-9(10)3-5-13(17)18/h2-6H,7H2,1H3,(H,17,18).
What are the key properties of 3-[4-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]prop-2-enoic acid?
3-[4-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 278.70 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 123762972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).