[3-[(2-fluorophenyl)methyl]-1,2-benzoxazol-6-yl] furan-2-carboxylate

C19H12FNO4 — CID 29137223

IUPAC[3-[(2-fluorophenyl)methyl]-1,2-benzoxazol-6-yl] furan-2-carboxylate
SMILESO=C(Oc1ccc2c(Cc3ccccc3F)noc2c1)c1ccco1
InChIInChI=1S/C19H12FNO4/c20-15-5-2-1-4-12(15)10-16-14-8-7-13(11-18(14)25-21-16)24-19(22)17-6-3-9-23-17/h1-9,11H,10H2
InChIKeyRWLHDPZYMVEIRT-UHFFFAOYSA-N
MW337.31 g/mol
LogP4.37
Rot. Bonds4

About [3-[(2-fluorophenyl)methyl]-1,2-benzoxazol-6-yl] furan-2-carboxylate

[3-[(2-fluorophenyl)methyl]-1,2-benzoxazol-6-yl] furan-2-carboxylate (PubChem CID 29137223) has the molecular formula C19H12FNO4 and a molecular weight of 337.31 g/mol. Its IUPAC name is [3-[(2-fluorophenyl)methyl]-1,2-benzoxazol-6-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[3-[(2-fluorophenyl)methyl]-1,2-benzoxazol-6-yl] furan-2-carboxylate
PubChem CID29137223
Molecular FormulaC19H12FNO4
Molecular Weight337.31 g/mol
Exact Mass337.08
IUPAC Name[3-[(2-fluorophenyl)methyl]-1,2-benzoxazol-6-yl] furan-2-carboxylate
SMILESO=C(Oc1ccc2c(Cc3ccccc3F)noc2c1)c1ccco1
InChIInChI=1S/C19H12FNO4/c20-15-5-2-1-4-12(15)10-16-14-8-7-13(11-18(14)25-21-16)24-19(22)17-6-3-9-23-17/h1-9,11H,10H2
InChIKeyRWLHDPZYMVEIRT-UHFFFAOYSA-N
XLogP4.37
TPSA65.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-fluorophenyl)methyl]-1,2-benzoxazol-6-yl] furan-2-carboxylate?
The IUPAC name of [3-[(2-fluorophenyl)methyl]-1,2-benzoxazol-6-yl] furan-2-carboxylate (CID 29137223) is [3-[(2-fluorophenyl)methyl]-1,2-benzoxazol-6-yl] furan-2-carboxylate.
What is the SMILES notation for [3-[(2-fluorophenyl)methyl]-1,2-benzoxazol-6-yl] furan-2-carboxylate?
The canonical SMILES for [3-[(2-fluorophenyl)methyl]-1,2-benzoxazol-6-yl] furan-2-carboxylate is O=C(Oc1ccc2c(Cc3ccccc3F)noc2c1)c1ccco1.
What is the InChIKey of [3-[(2-fluorophenyl)methyl]-1,2-benzoxazol-6-yl] furan-2-carboxylate?
The InChIKey is RWLHDPZYMVEIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12FNO4/c20-15-5-2-1-4-12(15)10-16-14-8-7-13(11-18(14)25-21-16)24-19(22)17-6-3-9-23-17/h1-9,11H,10H2.
What are the key properties of [3-[(2-fluorophenyl)methyl]-1,2-benzoxazol-6-yl] furan-2-carboxylate?
[3-[(2-fluorophenyl)methyl]-1,2-benzoxazol-6-yl] furan-2-carboxylate has a molecular weight of 337.31 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-fluorophenyl)methyl]-1,2-benzoxazol-6-yl] furan-2-carboxylate is sourced from PubChem (CID 29137223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).