7-(3,5-difluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-1,2-benzoxazol-7-ol

C24H21F2N3O3 — CID 71557502

IUPAC7-(3,5-difluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-1,2-benzoxazol-7-ol
SMILESCOc1cc(-c2noc3c2CCCC3(O)c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H21F2N3O3/c1-14-12-29(13-27-14)20-6-5-15(8-21(20)31-2)22-19-4-3-7-24(30,23(19)32-28-22)16-9-17(25)11-18(26)10-16/h5-6,8-13,30H,3-4,7H2,1-2H3
InChIKeyKIAJKLFNONPITC-UHFFFAOYSA-N
MW437.45 g/mol
LogP4.69
Rot. Bonds4

About 7-(3,5-difluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-1,2-benzoxazol-7-ol

7-(3,5-difluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-1,2-benzoxazol-7-ol (PubChem CID 71557502) has the molecular formula C24H21F2N3O3 and a molecular weight of 437.45 g/mol. Its IUPAC name is 7-(3,5-difluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-1,2-benzoxazol-7-ol.

Molecular Properties

Compound Name7-(3,5-difluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-1,2-benzoxazol-7-ol
PubChem CID71557502
Molecular FormulaC24H21F2N3O3
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Name7-(3,5-difluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-1,2-benzoxazol-7-ol
SMILESCOc1cc(-c2noc3c2CCCC3(O)c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H21F2N3O3/c1-14-12-29(13-27-14)20-6-5-15(8-21(20)31-2)22-19-4-3-7-24(30,23(19)32-28-22)16-9-17(25)11-18(26)10-16/h5-6,8-13,30H,3-4,7H2,1-2H3
InChIKeyKIAJKLFNONPITC-UHFFFAOYSA-N
XLogP4.69
TPSA73.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3,5-difluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-1,2-benzoxazol-7-ol?
The IUPAC name of 7-(3,5-difluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-1,2-benzoxazol-7-ol (CID 71557502) is 7-(3,5-difluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-1,2-benzoxazol-7-ol.
What is the SMILES notation for 7-(3,5-difluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-1,2-benzoxazol-7-ol?
The canonical SMILES for 7-(3,5-difluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-1,2-benzoxazol-7-ol is COc1cc(-c2noc3c2CCCC3(O)c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1.
What is the InChIKey of 7-(3,5-difluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-1,2-benzoxazol-7-ol?
The InChIKey is KIAJKLFNONPITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O3/c1-14-12-29(13-27-14)20-6-5-15(8-21(20)31-2)22-19-4-3-7-24(30,23(19)32-28-22)16-9-17(25)11-18(26)10-16/h5-6,8-13,30H,3-4,7H2,1-2H3.
What are the key properties of 7-(3,5-difluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-1,2-benzoxazol-7-ol?
7-(3,5-difluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-1,2-benzoxazol-7-ol has a molecular weight of 437.45 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-difluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-1,2-benzoxazol-7-ol is sourced from PubChem (CID 71557502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).