7-(3,5-difluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

C24H21F2N3O2 — CID 71557504

IUPAC7-(3,5-difluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESCOc1cc(-c2noc3c2CCCC3c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H21F2N3O2/c1-14-12-29(13-27-14)21-7-6-15(10-22(21)30-2)23-20-5-3-4-19(24(20)31-28-23)16-8-17(25)11-18(26)9-16/h6-13,19H,3-5H2,1-2H3
InChIKeyJDPZQGFLGSDMGW-UHFFFAOYSA-N
MW421.45 g/mol
LogP5.59
Rot. Bonds4

About 7-(3,5-difluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

7-(3,5-difluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (PubChem CID 71557504) has the molecular formula C24H21F2N3O2 and a molecular weight of 421.45 g/mol. Its IUPAC name is 7-(3,5-difluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.

Molecular Properties

Compound Name7-(3,5-difluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
PubChem CID71557504
Molecular FormulaC24H21F2N3O2
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name7-(3,5-difluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESCOc1cc(-c2noc3c2CCCC3c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H21F2N3O2/c1-14-12-29(13-27-14)21-7-6-15(10-22(21)30-2)23-20-5-3-4-19(24(20)31-28-23)16-8-17(25)11-18(26)9-16/h6-13,19H,3-5H2,1-2H3
InChIKeyJDPZQGFLGSDMGW-UHFFFAOYSA-N
XLogP5.59
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.45
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The IUPAC name of 7-(3,5-difluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (CID 71557504) is 7-(3,5-difluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.
What is the SMILES notation for 7-(3,5-difluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The canonical SMILES for 7-(3,5-difluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is COc1cc(-c2noc3c2CCCC3c2cc(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]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The InChIKey is JDPZQGFLGSDMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O2/c1-14-12-29(13-27-14)21-7-6-15(10-22(21)30-2)23-20-5-3-4-19(24(20)31-28-23)16-8-17(25)11-18(26)9-16/h6-13,19H,3-5H2,1-2H3.
What are the key properties of 7-(3,5-difluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
7-(3,5-difluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole has a molecular weight of 421.45 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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]-4,5,6,7-tetrahydro-1,2-benzoxazole is sourced from PubChem (CID 71557504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).