3-[3-(3-ethoxyphenyl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol

C26H23F6NO4 — CID 24767814

IUPAC3-[3-(3-ethoxyphenyl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol
SMILESCCOc1cccc(C2COc3c(-c4cccc(OC(F)(F)F)c4)cccc3N2CC(O)C(F)(F)F)c1
InChIInChI=1S/C26H23F6NO4/c1-2-35-18-8-4-7-17(13-18)22-15-36-24-20(16-6-3-9-19(12-16)37-26(30,31)32)10-5-11-21(24)33(22)14-23(34)25(27,28)29/h3-13,22-23,34H,2,14-15H2,1H3
InChIKeyIPHDMSFIZHSKAU-UHFFFAOYSA-N
MW527.46 g/mol
LogP6.51
Rot. Bonds7

About 3-[3-(3-ethoxyphenyl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol

3-[3-(3-ethoxyphenyl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 24767814) has the molecular formula C26H23F6NO4 and a molecular weight of 527.46 g/mol. Its IUPAC name is 3-[3-(3-ethoxyphenyl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[3-(3-ethoxyphenyl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID24767814
Molecular FormulaC26H23F6NO4
Molecular Weight527.46 g/mol
Exact Mass527.15
IUPAC Name3-[3-(3-ethoxyphenyl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol
SMILESCCOc1cccc(C2COc3c(-c4cccc(OC(F)(F)F)c4)cccc3N2CC(O)C(F)(F)F)c1
InChIInChI=1S/C26H23F6NO4/c1-2-35-18-8-4-7-17(13-18)22-15-36-24-20(16-6-3-9-19(12-16)37-26(30,31)32)10-5-11-21(24)33(22)14-23(34)25(27,28)29/h3-13,22-23,34H,2,14-15H2,1H3
InChIKeyIPHDMSFIZHSKAU-UHFFFAOYSA-N
XLogP6.51
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.46
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-ethoxyphenyl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[3-(3-ethoxyphenyl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol (CID 24767814) is 3-[3-(3-ethoxyphenyl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[3-(3-ethoxyphenyl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[3-(3-ethoxyphenyl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol is CCOc1cccc(C2COc3c(-c4cccc(OC(F)(F)F)c4)cccc3N2CC(O)C(F)(F)F)c1.
What is the InChIKey of 3-[3-(3-ethoxyphenyl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is IPHDMSFIZHSKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F6NO4/c1-2-35-18-8-4-7-17(13-18)22-15-36-24-20(16-6-3-9-19(12-16)37-26(30,31)32)10-5-11-21(24)33(22)14-23(34)25(27,28)29/h3-13,22-23,34H,2,14-15H2,1H3.
What are the key properties of 3-[3-(3-ethoxyphenyl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol?
3-[3-(3-ethoxyphenyl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 527.46 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-ethoxyphenyl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 24767814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).