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

C17H18F2N2O3 — CID 156537567

IUPAC2-[[3-[4-(1,1-difluoropentyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1nc(-c2ccc(C(F)(F)CCCC)cc2)no1)C(=O)O
InChIInChI=1S/C17H18F2N2O3/c1-3-4-9-17(18,19)13-7-5-12(6-8-13)15-20-14(24-21-15)10-11(2)16(22)23/h5-8H,2-4,9-10H2,1H3,(H,22,23)
InChIKeyBVLPQTZGQQCBQS-UHFFFAOYSA-N
MW336.34 g/mol
LogP4.20
Rot. Bonds8

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

2-[[3-[4-(1,1-difluoropentyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid (PubChem CID 156537567) has the molecular formula C17H18F2N2O3 and a molecular weight of 336.34 g/mol. Its IUPAC name is 2-[[3-[4-(1,1-difluoropentyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[3-[4-(1,1-difluoropentyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
PubChem CID156537567
Molecular FormulaC17H18F2N2O3
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name2-[[3-[4-(1,1-difluoropentyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1nc(-c2ccc(C(F)(F)CCCC)cc2)no1)C(=O)O
InChIInChI=1S/C17H18F2N2O3/c1-3-4-9-17(18,19)13-7-5-12(6-8-13)15-20-14(24-21-15)10-11(2)16(22)23/h5-8H,2-4,9-10H2,1H3,(H,22,23)
InChIKeyBVLPQTZGQQCBQS-UHFFFAOYSA-N
XLogP4.20
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 54.20
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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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(1,1-difluoropentyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[3-[4-(1,1-difluoropentyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid (CID 156537567) is 2-[[3-[4-(1,1-difluoropentyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[3-[4-(1,1-difluoropentyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[3-[4-(1,1-difluoropentyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid is C=C(Cc1nc(-c2ccc(C(F)(F)CCCC)cc2)no1)C(=O)O.
What is the InChIKey of 2-[[3-[4-(1,1-difluoropentyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The InChIKey is BVLPQTZGQQCBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O3/c1-3-4-9-17(18,19)13-7-5-12(6-8-13)15-20-14(24-21-15)10-11(2)16(22)23/h5-8H,2-4,9-10H2,1H3,(H,22,23).
What are the key properties of 2-[[3-[4-(1,1-difluoropentyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
2-[[3-[4-(1,1-difluoropentyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid has a molecular weight of 336.34 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(1,1-difluoropentyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 156537567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).