2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-ethoxy-3-(2-fluorophenyl)propanoic acid

C28H30FNO5 — CID 20752830

IUPAC2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-ethoxy-3-(2-fluorophenyl)propanoic acid
SMILESCCOC(Cc1ccc(OCCN2CCOc3ccccc32)cc1)(Cc1ccccc1F)C(=O)O
InChIInChI=1S/C28H30FNO5/c1-2-35-28(27(31)32,20-22-7-3-4-8-24(22)29)19-21-11-13-23(14-12-21)33-17-15-30-16-18-34-26-10-6-5-9-25(26)30/h3-14H,2,15-20H2,1H3,(H,31,32)
InChIKeyMHMMGRGOOBJCSR-UHFFFAOYSA-N
MW479.55 g/mol
LogP4.75
Rot. Bonds11

About 2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-ethoxy-3-(2-fluorophenyl)propanoic acid

2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-ethoxy-3-(2-fluorophenyl)propanoic acid (PubChem CID 20752830) has the molecular formula C28H30FNO5 and a molecular weight of 479.55 g/mol. Its IUPAC name is 2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-ethoxy-3-(2-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-ethoxy-3-(2-fluorophenyl)propanoic acid
PubChem CID20752830
Molecular FormulaC28H30FNO5
Molecular Weight479.55 g/mol
Exact Mass479.21
IUPAC Name2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-ethoxy-3-(2-fluorophenyl)propanoic acid
SMILESCCOC(Cc1ccc(OCCN2CCOc3ccccc32)cc1)(Cc1ccccc1F)C(=O)O
InChIInChI=1S/C28H30FNO5/c1-2-35-28(27(31)32,20-22-7-3-4-8-24(22)29)19-21-11-13-23(14-12-21)33-17-15-30-16-18-34-26-10-6-5-9-25(26)30/h3-14H,2,15-20H2,1H3,(H,31,32)
InChIKeyMHMMGRGOOBJCSR-UHFFFAOYSA-N
XLogP4.75
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-ethoxy-3-(2-fluorophenyl)propanoic acid with MolForge

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Related Compounds

(2S)-2-Ethoxy-3-{4-[2-(10H-phenoxazin-10-YL)ethoxy]phenyl}propanoic acid
CID 447458
Ragaglitazar
CID 128814
4-(3-carboxypropyl)-8-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 11455387
(S)-3-[4-(2-Diphenylamino-ethoxy)-phenyl]-2-ethoxy-propionic acid
CID 44321517
methyl 4-[(4-methylphenoxy)acetyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 16435465
2-(4-fluorophenyl)-2-oxoethyl (2-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetate
CID 750758
3-{4-[2-(10,11-Dihydro-dibenzo[b,f]azepin-5-yl)-ethoxy]-phenyl}-2-ethoxy-propionic acid
CID 9845640
3-[4-(2-Dibenzo[b,f]azepin-5-yl-ethoxy)-phenyl]-2-ethoxy-propionic acid
CID 9867298
(2-{2-[4-(6-Fluoro-hexyl)-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl]-ethoxy}-phenyl)-acetic acid
CID 9910503
{2-[2-(4-Hexyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl)-ethoxy]-phenyl}-acetic acid
CID 9931437
3-[4-[3-(5,6-Dihydrobenzo[b][1]benzazepin-11-yl)propoxy]phenyl]-2-ethoxypropanoic acid
CID 9955171
{2-[2-((R)-4-Hexyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl)-ethoxy]-phenyl}-acetic acid
CID 10112293

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-ethoxy-3-(2-fluorophenyl)propanoic acid?
The IUPAC name of 2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-ethoxy-3-(2-fluorophenyl)propanoic acid (CID 20752830) is 2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-ethoxy-3-(2-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-ethoxy-3-(2-fluorophenyl)propanoic acid?
The canonical SMILES for 2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-ethoxy-3-(2-fluorophenyl)propanoic acid is CCOC(Cc1ccc(OCCN2CCOc3ccccc32)cc1)(Cc1ccccc1F)C(=O)O.
What is the InChIKey of 2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-ethoxy-3-(2-fluorophenyl)propanoic acid?
The InChIKey is MHMMGRGOOBJCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO5/c1-2-35-28(27(31)32,20-22-7-3-4-8-24(22)29)19-21-11-13-23(14-12-21)33-17-15-30-16-18-34-26-10-6-5-9-25(26)30/h3-14H,2,15-20H2,1H3,(H,31,32).
What are the key properties of 2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-ethoxy-3-(2-fluorophenyl)propanoic acid?
2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-ethoxy-3-(2-fluorophenyl)propanoic acid has a molecular weight of 479.55 g/mol, XLogP of 4.75, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-ethoxy-3-(2-fluorophenyl)propanoic acid is sourced from PubChem (CID 20752830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).