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

C15H11ClF2N2O3 — CID 156537711

IUPAC2-[[3-[1-(4-chloro-3,5-difluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1nc(C2(c3cc(F)c(Cl)c(F)c3)CC2)no1)C(=O)O
InChIInChI=1S/C15H11ClF2N2O3/c1-7(13(21)22)4-11-19-14(20-23-11)15(2-3-15)8-5-9(17)12(16)10(18)6-8/h5-6H,1-4H2,(H,21,22)
InChIKeyWPDUBIKPIXCGQS-UHFFFAOYSA-N
MW340.71 g/mol
LogP3.26
Rot. Bonds5

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

2-[[3-[1-(4-chloro-3,5-difluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid (PubChem CID 156537711) has the molecular formula C15H11ClF2N2O3 and a molecular weight of 340.71 g/mol. Its IUPAC name is 2-[[3-[1-(4-chloro-3,5-difluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[3-[1-(4-chloro-3,5-difluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
PubChem CID156537711
Molecular FormulaC15H11ClF2N2O3
Molecular Weight340.71 g/mol
Exact Mass340.04
IUPAC Name2-[[3-[1-(4-chloro-3,5-difluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1nc(C2(c3cc(F)c(Cl)c(F)c3)CC2)no1)C(=O)O
InChIInChI=1S/C15H11ClF2N2O3/c1-7(13(21)22)4-11-19-14(20-23-11)15(2-3-15)8-5-9(17)12(16)10(18)6-8/h5-6H,1-4H2,(H,21,22)
InChIKeyWPDUBIKPIXCGQS-UHFFFAOYSA-N
XLogP3.26
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.71
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-(4-chloro-3,5-difluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[3-[1-(4-chloro-3,5-difluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid (CID 156537711) is 2-[[3-[1-(4-chloro-3,5-difluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[3-[1-(4-chloro-3,5-difluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[3-[1-(4-chloro-3,5-difluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid is C=C(Cc1nc(C2(c3cc(F)c(Cl)c(F)c3)CC2)no1)C(=O)O.
What is the InChIKey of 2-[[3-[1-(4-chloro-3,5-difluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The InChIKey is WPDUBIKPIXCGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF2N2O3/c1-7(13(21)22)4-11-19-14(20-23-11)15(2-3-15)8-5-9(17)12(16)10(18)6-8/h5-6H,1-4H2,(H,21,22).
What are the key properties of 2-[[3-[1-(4-chloro-3,5-difluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
2-[[3-[1-(4-chloro-3,5-difluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid has a molecular weight of 340.71 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-(4-chloro-3,5-difluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 156537711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).