1-[3-(3-fluorophenyl)-2,1-benzoxazol-5-yl]-3-(4-methylanilino)prop-2-en-1-one

C23H17FN2O2 — CID 1491617

IUPAC1-[3-(3-fluorophenyl)-2,1-benzoxazol-5-yl]-3-(4-methylanilino)prop-2-en-1-one
SMILESCc1ccc(NC=CC(=O)c2ccc3noc(-c4cccc(F)c4)c3c2)cc1
InChIInChI=1S/C23H17FN2O2/c1-15-5-8-19(9-6-15)25-12-11-22(27)16-7-10-21-20(14-16)23(28-26-21)17-3-2-4-18(24)13-17/h2-14,25H,1H3
InChIKeyGXUBUNHAQCFDFE-UHFFFAOYSA-N
MW372.40 g/mol
LogP5.75
Rot. Bonds5

About 1-[3-(3-fluorophenyl)-2,1-benzoxazol-5-yl]-3-(4-methylanilino)prop-2-en-1-one

1-[3-(3-fluorophenyl)-2,1-benzoxazol-5-yl]-3-(4-methylanilino)prop-2-en-1-one (PubChem CID 1491617) has the molecular formula C23H17FN2O2 and a molecular weight of 372.40 g/mol. Its IUPAC name is 1-[3-(3-fluorophenyl)-2,1-benzoxazol-5-yl]-3-(4-methylanilino)prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(3-fluorophenyl)-2,1-benzoxazol-5-yl]-3-(4-methylanilino)prop-2-en-1-one
PubChem CID1491617
Molecular FormulaC23H17FN2O2
Molecular Weight372.40 g/mol
Exact Mass372.13
IUPAC Name1-[3-(3-fluorophenyl)-2,1-benzoxazol-5-yl]-3-(4-methylanilino)prop-2-en-1-one
SMILESCc1ccc(NC=CC(=O)c2ccc3noc(-c4cccc(F)c4)c3c2)cc1
InChIInChI=1S/C23H17FN2O2/c1-15-5-8-19(9-6-15)25-12-11-22(27)16-7-10-21-20(14-16)23(28-26-21)17-3-2-4-18(24)13-17/h2-14,25H,1H3
InChIKeyGXUBUNHAQCFDFE-UHFFFAOYSA-N
XLogP5.75
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.40
LogP ≤ 55.75
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 1-[3-(3-fluorophenyl)-2,1-benzoxazol-5-yl]-3-(4-methylanilino)prop-2-en-1-one?
The IUPAC name of 1-[3-(3-fluorophenyl)-2,1-benzoxazol-5-yl]-3-(4-methylanilino)prop-2-en-1-one (CID 1491617) is 1-[3-(3-fluorophenyl)-2,1-benzoxazol-5-yl]-3-(4-methylanilino)prop-2-en-1-one.
What is the SMILES notation for 1-[3-(3-fluorophenyl)-2,1-benzoxazol-5-yl]-3-(4-methylanilino)prop-2-en-1-one?
The canonical SMILES for 1-[3-(3-fluorophenyl)-2,1-benzoxazol-5-yl]-3-(4-methylanilino)prop-2-en-1-one is Cc1ccc(NC=CC(=O)c2ccc3noc(-c4cccc(F)c4)c3c2)cc1.
What is the InChIKey of 1-[3-(3-fluorophenyl)-2,1-benzoxazol-5-yl]-3-(4-methylanilino)prop-2-en-1-one?
The InChIKey is GXUBUNHAQCFDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O2/c1-15-5-8-19(9-6-15)25-12-11-22(27)16-7-10-21-20(14-16)23(28-26-21)17-3-2-4-18(24)13-17/h2-14,25H,1H3.
What are the key properties of 1-[3-(3-fluorophenyl)-2,1-benzoxazol-5-yl]-3-(4-methylanilino)prop-2-en-1-one?
1-[3-(3-fluorophenyl)-2,1-benzoxazol-5-yl]-3-(4-methylanilino)prop-2-en-1-one has a molecular weight of 372.40 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluorophenyl)-2,1-benzoxazol-5-yl]-3-(4-methylanilino)prop-2-en-1-one is sourced from PubChem (CID 1491617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).