2-[5-(cyclopropylmethoxy)cyclohepta-1,3,5-trien-1-yl]-6-(2-fluorophenyl)-1,3-benzoxazole

C24H20FNO2 — CID 142246939

IUPAC2-[5-(cyclopropylmethoxy)cyclohepta-1,3,5-trien-1-yl]-6-(2-fluorophenyl)-1,3-benzoxazole
SMILESFc1ccccc1-c1ccc2nc(C3=CC=CC(OCC4CC4)=CC3)oc2c1
InChIInChI=1S/C24H20FNO2/c25-21-7-2-1-6-20(21)18-11-13-22-23(14-18)28-24(26-22)17-4-3-5-19(12-10-17)27-15-16-8-9-16/h1-7,11-14,16H,8-10,15H2
InChIKeyQZCMZRLCMOLOME-UHFFFAOYSA-N
MW373.43 g/mol
LogP6.29
Rot. Bonds5

About 2-[5-(cyclopropylmethoxy)cyclohepta-1,3,5-trien-1-yl]-6-(2-fluorophenyl)-1,3-benzoxazole

2-[5-(cyclopropylmethoxy)cyclohepta-1,3,5-trien-1-yl]-6-(2-fluorophenyl)-1,3-benzoxazole (PubChem CID 142246939) has the molecular formula C24H20FNO2 and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethoxy)cyclohepta-1,3,5-trien-1-yl]-6-(2-fluorophenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[5-(cyclopropylmethoxy)cyclohepta-1,3,5-trien-1-yl]-6-(2-fluorophenyl)-1,3-benzoxazole
PubChem CID142246939
Molecular FormulaC24H20FNO2
Molecular Weight373.43 g/mol
Exact Mass373.15
IUPAC Name2-[5-(cyclopropylmethoxy)cyclohepta-1,3,5-trien-1-yl]-6-(2-fluorophenyl)-1,3-benzoxazole
SMILESFc1ccccc1-c1ccc2nc(C3=CC=CC(OCC4CC4)=CC3)oc2c1
InChIInChI=1S/C24H20FNO2/c25-21-7-2-1-6-20(21)18-11-13-22-23(14-18)28-24(26-22)17-4-3-5-19(12-10-17)27-15-16-8-9-16/h1-7,11-14,16H,8-10,15H2
InChIKeyQZCMZRLCMOLOME-UHFFFAOYSA-N
XLogP6.29
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.43
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2-fluorophenyl)-2-(4-methoxyphenyl)-1,3-benzoxazole
CID 23025909
6-(2-fluorophenyl)-2-(3-phenoxyphenyl)-1,3-benzoxazole
CID 23026117
6-(2-fluorophenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-benzoxazole
CID 23025649
6-bromo-2-[3-(cyclopropylmethoxy)phenyl]-1,3-benzoxazole
CID 23025812
6-(2-fluorophenyl)-1,3-benzoxazole
CID 150527958
2-(11-bicyclo[6.5.0]trideca-1(13),8,10-trienyl)-6-(furan-2-yl)-1,3-benzoxazole
CID 142246861
1-(2-ethyl-2-fluorobutyl)-4-[[2-fluoro-4-(2-fluorophenyl)phenoxy]methyl]piperidine
CID 141382208
2-(5-cyclohexa-1,3-dien-1-yl-1,3-benzoxazol-2-yl)phenol
CID 143430722
1-[1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]-3-methylurea
CID 77353934
6-(4-chlorophenoxy)-2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-1,3-benzoxazole
CID 72945019
2-(3-fluoro-2-methylphenyl)-6-(4-methoxy-3,5-dimethylphenyl)-1,3-benzoxazole
CID 46089104
2-[6-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-6-fluorophenol
CID 136749194

Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclopropylmethoxy)cyclohepta-1,3,5-trien-1-yl]-6-(2-fluorophenyl)-1,3-benzoxazole?
The IUPAC name of 2-[5-(cyclopropylmethoxy)cyclohepta-1,3,5-trien-1-yl]-6-(2-fluorophenyl)-1,3-benzoxazole (CID 142246939) is 2-[5-(cyclopropylmethoxy)cyclohepta-1,3,5-trien-1-yl]-6-(2-fluorophenyl)-1,3-benzoxazole.
What is the SMILES notation for 2-[5-(cyclopropylmethoxy)cyclohepta-1,3,5-trien-1-yl]-6-(2-fluorophenyl)-1,3-benzoxazole?
The canonical SMILES for 2-[5-(cyclopropylmethoxy)cyclohepta-1,3,5-trien-1-yl]-6-(2-fluorophenyl)-1,3-benzoxazole is Fc1ccccc1-c1ccc2nc(C3=CC=CC(OCC4CC4)=CC3)oc2c1.
What is the InChIKey of 2-[5-(cyclopropylmethoxy)cyclohepta-1,3,5-trien-1-yl]-6-(2-fluorophenyl)-1,3-benzoxazole?
The InChIKey is QZCMZRLCMOLOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO2/c25-21-7-2-1-6-20(21)18-11-13-22-23(14-18)28-24(26-22)17-4-3-5-19(12-10-17)27-15-16-8-9-16/h1-7,11-14,16H,8-10,15H2.
What are the key properties of 2-[5-(cyclopropylmethoxy)cyclohepta-1,3,5-trien-1-yl]-6-(2-fluorophenyl)-1,3-benzoxazole?
2-[5-(cyclopropylmethoxy)cyclohepta-1,3,5-trien-1-yl]-6-(2-fluorophenyl)-1,3-benzoxazole has a molecular weight of 373.43 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cyclopropylmethoxy)cyclohepta-1,3,5-trien-1-yl]-6-(2-fluorophenyl)-1,3-benzoxazole is sourced from PubChem (CID 142246939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).