2-[2-fluoro-4-[5-(2-methoxy-2-oxoethyl)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoic acid

C19H14FNO5 — CID 142897974

IUPAC2-[2-fluoro-4-[5-(2-methoxy-2-oxoethyl)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccc(-c2nc3cc(CC(=O)OC)ccc3o2)cc1F
InChIInChI=1S/C19H14FNO5/c1-10(19(23)24)13-5-4-12(9-14(13)20)18-21-15-7-11(8-17(22)25-2)3-6-16(15)26-18/h3-7,9H,1,8H2,2H3,(H,23,24)
InChIKeyIOXYAHZKSZUXGJ-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.45
Rot. Bonds5

About 2-[2-fluoro-4-[5-(2-methoxy-2-oxoethyl)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoic acid

2-[2-fluoro-4-[5-(2-methoxy-2-oxoethyl)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoic acid (PubChem CID 142897974) has the molecular formula C19H14FNO5 and a molecular weight of 355.32 g/mol. Its IUPAC name is 2-[2-fluoro-4-[5-(2-methoxy-2-oxoethyl)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[5-(2-methoxy-2-oxoethyl)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoic acid
PubChem CID142897974
Molecular FormulaC19H14FNO5
Molecular Weight355.32 g/mol
Exact Mass355.09
IUPAC Name2-[2-fluoro-4-[5-(2-methoxy-2-oxoethyl)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccc(-c2nc3cc(CC(=O)OC)ccc3o2)cc1F
InChIInChI=1S/C19H14FNO5/c1-10(19(23)24)13-5-4-12(9-14(13)20)18-21-15-7-11(8-17(22)25-2)3-6-16(15)26-18/h3-7,9H,1,8H2,2H3,(H,23,24)
InChIKeyIOXYAHZKSZUXGJ-UHFFFAOYSA-N
XLogP3.45
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.45
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[5-(2-methoxy-2-oxoethyl)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of 2-[2-fluoro-4-[5-(2-methoxy-2-oxoethyl)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoic acid (CID 142897974) is 2-[2-fluoro-4-[5-(2-methoxy-2-oxoethyl)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-[2-fluoro-4-[5-(2-methoxy-2-oxoethyl)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for 2-[2-fluoro-4-[5-(2-methoxy-2-oxoethyl)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoic acid is C=C(C(=O)O)c1ccc(-c2nc3cc(CC(=O)OC)ccc3o2)cc1F.
What is the InChIKey of 2-[2-fluoro-4-[5-(2-methoxy-2-oxoethyl)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is IOXYAHZKSZUXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FNO5/c1-10(19(23)24)13-5-4-12(9-14(13)20)18-21-15-7-11(8-17(22)25-2)3-6-16(15)26-18/h3-7,9H,1,8H2,2H3,(H,23,24).
What are the key properties of 2-[2-fluoro-4-[5-(2-methoxy-2-oxoethyl)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoic acid?
2-[2-fluoro-4-[5-(2-methoxy-2-oxoethyl)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 355.32 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[5-(2-methoxy-2-oxoethyl)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 142897974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).