3-[2-[2-fluoro-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid

C27H26FNO4 — CID 144688791

IUPAC3-[2-[2-fluoro-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
SMILESCN1CCOc2cc(-c3ccc(C4CCc5ccc(CCC(=O)O)cc5O4)c(F)c3)ccc21
InChIInChI=1S/C27H26FNO4/c1-29-12-13-32-26-16-20(6-9-23(26)29)19-5-8-21(22(28)15-19)24-10-7-18-4-2-17(3-11-27(30)31)14-25(18)33-24/h2,4-6,8-9,14-16,24H,3,7,10-13H2,1H3,(H,30,31)
InChIKeyQGQZDZMJSWBBGH-UHFFFAOYSA-N
MW447.51 g/mol
LogP5.40
Rot. Bonds5

About 3-[2-[2-fluoro-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid

3-[2-[2-fluoro-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid (PubChem CID 144688791) has the molecular formula C27H26FNO4 and a molecular weight of 447.51 g/mol. Its IUPAC name is 3-[2-[2-fluoro-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-fluoro-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
PubChem CID144688791
Molecular FormulaC27H26FNO4
Molecular Weight447.51 g/mol
Exact Mass447.18
IUPAC Name3-[2-[2-fluoro-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
SMILESCN1CCOc2cc(-c3ccc(C4CCc5ccc(CCC(=O)O)cc5O4)c(F)c3)ccc21
InChIInChI=1S/C27H26FNO4/c1-29-12-13-32-26-16-20(6-9-23(26)29)19-5-8-21(22(28)15-19)24-10-7-18-4-2-17(3-11-27(30)31)14-25(18)33-24/h2,4-6,8-9,14-16,24H,3,7,10-13H2,1H3,(H,30,31)
InChIKeyQGQZDZMJSWBBGH-UHFFFAOYSA-N
XLogP5.40
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-fluoro-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
The IUPAC name of 3-[2-[2-fluoro-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid (CID 144688791) is 3-[2-[2-fluoro-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid.
What is the SMILES notation for 3-[2-[2-fluoro-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
The canonical SMILES for 3-[2-[2-fluoro-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid is CN1CCOc2cc(-c3ccc(C4CCc5ccc(CCC(=O)O)cc5O4)c(F)c3)ccc21.
What is the InChIKey of 3-[2-[2-fluoro-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
The InChIKey is QGQZDZMJSWBBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO4/c1-29-12-13-32-26-16-20(6-9-23(26)29)19-5-8-21(22(28)15-19)24-10-7-18-4-2-17(3-11-27(30)31)14-25(18)33-24/h2,4-6,8-9,14-16,24H,3,7,10-13H2,1H3,(H,30,31).
What are the key properties of 3-[2-[2-fluoro-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
3-[2-[2-fluoro-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid has a molecular weight of 447.51 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-fluoro-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid is sourced from PubChem (CID 144688791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).