2-(1,3-benzoxazol-2-yl)-3-[4-(3-fluorophenyl)oxan-4-yl]-3-oxopropanenitrile

C21H17FN2O3 — CID 47582855

IUPAC2-(1,3-benzoxazol-2-yl)-3-[4-(3-fluorophenyl)oxan-4-yl]-3-oxopropanenitrile
SMILESN#CC(C(=O)C1(c2cccc(F)c2)CCOCC1)c1nc2ccccc2o1
InChIInChI=1S/C21H17FN2O3/c22-15-5-3-4-14(12-15)21(8-10-26-11-9-21)19(25)16(13-23)20-24-17-6-1-2-7-18(17)27-20/h1-7,12,16H,8-11H2
InChIKeyDHRPTSUAPCKHEB-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.89
Rot. Bonds4

About 2-(1,3-benzoxazol-2-yl)-3-[4-(3-fluorophenyl)oxan-4-yl]-3-oxopropanenitrile

2-(1,3-benzoxazol-2-yl)-3-[4-(3-fluorophenyl)oxan-4-yl]-3-oxopropanenitrile (PubChem CID 47582855) has the molecular formula C21H17FN2O3 and a molecular weight of 364.38 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-3-[4-(3-fluorophenyl)oxan-4-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-3-[4-(3-fluorophenyl)oxan-4-yl]-3-oxopropanenitrile
PubChem CID47582855
Molecular FormulaC21H17FN2O3
Molecular Weight364.38 g/mol
Exact Mass364.12
IUPAC Name2-(1,3-benzoxazol-2-yl)-3-[4-(3-fluorophenyl)oxan-4-yl]-3-oxopropanenitrile
SMILESN#CC(C(=O)C1(c2cccc(F)c2)CCOCC1)c1nc2ccccc2o1
InChIInChI=1S/C21H17FN2O3/c22-15-5-3-4-14(12-15)21(8-10-26-11-9-21)19(25)16(13-23)20-24-17-6-1-2-7-18(17)27-20/h1-7,12,16H,8-11H2
InChIKeyDHRPTSUAPCKHEB-UHFFFAOYSA-N
XLogP3.89
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-fluorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]oxane-4-carboxamide
CID 110001666
4-(3-fluorophenyl)-N-quinolin-3-yloxane-4-carboxamide
CID 51125642
4-(3-fluorophenyl)-N-[(1R)-1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]oxane-4-carboxamide
CID 92614078
1-(3-fluorophenyl)-N-(2-propan-2-yl-1,3-benzoxazol-5-yl)cyclobutane-1-carboxamide
CID 55620281
S-[(3R)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl] ethanethioate
CID 41076181
N-(2-amino-1-naphthalen-2-ylethyl)-4-(3-fluorophenyl)oxane-4-carboxamide;hydrochloride
CID 120597788
(2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile
CID 51966317
4-(3-fluorophenyl)-N-quinolin-6-yloxane-4-carboxamide
CID 60582036
4-(3-fluorophenyl)-N'-(2-methylbutanoyl)oxane-4-carbohydrazide
CID 56807132
1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[4-(3-fluorophenyl)oxan-4-yl]methanone
CID 71976708
4-[3-(4-fluorophenyl)sulfanylphenyl]oxane-4-carboxylic acid
CID 20658773
(2R)-3-[(2S)-1-acetyl-2,3-dihydroindol-2-yl]-2-(1,3-benzoxazol-2-yl)-3-oxopropanenitrile
CID 95597559

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-[4-(3-fluorophenyl)oxan-4-yl]-3-oxopropanenitrile?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-[4-(3-fluorophenyl)oxan-4-yl]-3-oxopropanenitrile (CID 47582855) is 2-(1,3-benzoxazol-2-yl)-3-[4-(3-fluorophenyl)oxan-4-yl]-3-oxopropanenitrile.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-3-[4-(3-fluorophenyl)oxan-4-yl]-3-oxopropanenitrile?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-3-[4-(3-fluorophenyl)oxan-4-yl]-3-oxopropanenitrile is N#CC(C(=O)C1(c2cccc(F)c2)CCOCC1)c1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-3-[4-(3-fluorophenyl)oxan-4-yl]-3-oxopropanenitrile?
The InChIKey is DHRPTSUAPCKHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3/c22-15-5-3-4-14(12-15)21(8-10-26-11-9-21)19(25)16(13-23)20-24-17-6-1-2-7-18(17)27-20/h1-7,12,16H,8-11H2.
What are the key properties of 2-(1,3-benzoxazol-2-yl)-3-[4-(3-fluorophenyl)oxan-4-yl]-3-oxopropanenitrile?
2-(1,3-benzoxazol-2-yl)-3-[4-(3-fluorophenyl)oxan-4-yl]-3-oxopropanenitrile has a molecular weight of 364.38 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)-3-[4-(3-fluorophenyl)oxan-4-yl]-3-oxopropanenitrile is sourced from PubChem (CID 47582855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).