6-[(2E)-2-(fluoromethylidene)butoxy]-2-(3-phenylpropyl)-1,3-benzoxazole

C21H22FNO2 — CID 163480501

IUPAC6-[(2E)-2-(fluoromethylidene)butoxy]-2-(3-phenylpropyl)-1,3-benzoxazole
SMILESCC/C(=C\F)COc1ccc2nc(CCCc3ccccc3)oc2c1
InChIInChI=1S/C21H22FNO2/c1-2-16(14-22)15-24-18-11-12-19-20(13-18)25-21(23-19)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,11-14H,2,6,9-10,15H2,1H3/b16-14+
InChIKeyXBWZUGDLUXSFDO-JQIJEIRASA-N
MW339.41 g/mol
LogP5.65
Rot. Bonds8

About 6-[(2E)-2-(fluoromethylidene)butoxy]-2-(3-phenylpropyl)-1,3-benzoxazole

6-[(2E)-2-(fluoromethylidene)butoxy]-2-(3-phenylpropyl)-1,3-benzoxazole (PubChem CID 163480501) has the molecular formula C21H22FNO2 and a molecular weight of 339.41 g/mol. Its IUPAC name is 6-[(2E)-2-(fluoromethylidene)butoxy]-2-(3-phenylpropyl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-[(2E)-2-(fluoromethylidene)butoxy]-2-(3-phenylpropyl)-1,3-benzoxazole
PubChem CID163480501
Molecular FormulaC21H22FNO2
Molecular Weight339.41 g/mol
Exact Mass339.16
IUPAC Name6-[(2E)-2-(fluoromethylidene)butoxy]-2-(3-phenylpropyl)-1,3-benzoxazole
SMILESCC/C(=C\F)COc1ccc2nc(CCCc3ccccc3)oc2c1
InChIInChI=1S/C21H22FNO2/c1-2-16(14-22)15-24-18-11-12-19-20(13-18)25-21(23-19)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,11-14H,2,6,9-10,15H2,1H3/b16-14+
InChIKeyXBWZUGDLUXSFDO-JQIJEIRASA-N
XLogP5.65
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.41
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-6-[(2E)-2-(fluoromethylidene)butoxy]-N-methyl-1,3-benzoxazol-2-amine
CID 163444149
6-[(2E)-2-(fluoromethylidene)butoxy]-N-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-amine
CID 163444150
6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-benzyl-1,3-benzoxazol-2-amine
CID 146454125
(E)-2-[[2-(4,4-dimethylpentyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid
CID 163535042
1-[6-[(2E)-2-(fluoromethylidene)butoxy]-1,3-benzoxazol-2-yl]pyrrolidin-3-ol
CID 163589244
[(Z)-1-amino-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate
CID 146454044
[(Z)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid
CID 146454282
N-[(E)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]hydroxylamine
CID 162496703
6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine
CID 175141774
[(E)-3-fluoro-2-[[2-(4-phenylcyclohexyl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamic acid
CID 146454152
tert-butyl N-[2-[[2-[benzyl-[2-(methylamino)-2-oxoethyl]amino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 175143085
2-[3-oxo-3-[4-(5-phenylpentoxy)phenyl]propyl]-1,3-benzoxazole-6-carboxylic acid
CID 70187931

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-(fluoromethylidene)butoxy]-2-(3-phenylpropyl)-1,3-benzoxazole?
The IUPAC name of 6-[(2E)-2-(fluoromethylidene)butoxy]-2-(3-phenylpropyl)-1,3-benzoxazole (CID 163480501) is 6-[(2E)-2-(fluoromethylidene)butoxy]-2-(3-phenylpropyl)-1,3-benzoxazole.
What is the SMILES notation for 6-[(2E)-2-(fluoromethylidene)butoxy]-2-(3-phenylpropyl)-1,3-benzoxazole?
The canonical SMILES for 6-[(2E)-2-(fluoromethylidene)butoxy]-2-(3-phenylpropyl)-1,3-benzoxazole is CC/C(=C\F)COc1ccc2nc(CCCc3ccccc3)oc2c1.
What is the InChIKey of 6-[(2E)-2-(fluoromethylidene)butoxy]-2-(3-phenylpropyl)-1,3-benzoxazole?
The InChIKey is XBWZUGDLUXSFDO-JQIJEIRASA-N. The full InChI is InChI=1S/C21H22FNO2/c1-2-16(14-22)15-24-18-11-12-19-20(13-18)25-21(23-19)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,11-14H,2,6,9-10,15H2,1H3/b16-14+.
What are the key properties of 6-[(2E)-2-(fluoromethylidene)butoxy]-2-(3-phenylpropyl)-1,3-benzoxazole?
6-[(2E)-2-(fluoromethylidene)butoxy]-2-(3-phenylpropyl)-1,3-benzoxazole has a molecular weight of 339.41 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-2-(fluoromethylidene)butoxy]-2-(3-phenylpropyl)-1,3-benzoxazole is sourced from PubChem (CID 163480501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).