3-(4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazin-3-yl)propanoic acid

C16H17NO3 — CID 84641614

IUPAC3-(4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazin-3-yl)propanoic acid
SMILESCN1c2ccc3ccccc3c2OCC1CCC(=O)O
InChIInChI=1S/C16H17NO3/c1-17-12(7-9-15(18)19)10-20-16-13-5-3-2-4-11(13)6-8-14(16)17/h2-6,8,12H,7,9-10H2,1H3,(H,18,19)
InChIKeyIQWBZCGWPUASHB-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.90
Rot. Bonds3

About 3-(4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazin-3-yl)propanoic acid

3-(4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazin-3-yl)propanoic acid (PubChem CID 84641614) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-(4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazin-3-yl)propanoic acid
PubChem CID84641614
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name3-(4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazin-3-yl)propanoic acid
SMILESCN1c2ccc3ccccc3c2OCC1CCC(=O)O
InChIInChI=1S/C16H17NO3/c1-17-12(7-9-15(18)19)10-20-16-13-5-3-2-4-11(13)6-8-14(16)17/h2-6,8,12H,7,9-10H2,1H3,(H,18,19)
InChIKeyIQWBZCGWPUASHB-UHFFFAOYSA-N
XLogP2.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 5-[[8-(4-methyl-1-piperazinyl)-2-naphthalenyl]oxy]pentanoate
CID 9929312
4-(7-Methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid
CID 120303459
methyl (4R,9S)-8-[(3-fluorophenyl)methyl]-4-(4-hydroxyphenyl)-1-methyl-2,3,4,7,9,10-hexahydropyrido[4,3-h][1,5]benzoxazepine-9-carboxylate
CID 142598380
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
3,4-Dihydro-2h-naphth[1,2-b]-1,4-oxazine-2-one
CID 129709951
2-[4-[(4-Fluorophenyl)methyl]-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid
CID 46344476
2-[Benzyl-[[3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]butanoic acid
CID 11408547
(4-Acetyloxy-6-morpholin-4-ylnaphthalen-1-yl) acetate
CID 14278028
ethyl 3,4-dihydro-2H-benzo[h][1,4]benzoxazine-2-carboxylate
CID 18788373
Ethyl 4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazine-2-carboxylate
CID 18788423
3,7,8-Trimethyl-4-(2-methylprop-1-enyl)-2,3-dihydro-1,4-benzoxazine
CID 20769400
4-(2,8-Diisopropyl-3-thioxo-2,3-dihydrobenzo[1,4]oxazin-4-yl)butyric acid
CID 24737943

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazin-3-yl)propanoic acid?
The IUPAC name of 3-(4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazin-3-yl)propanoic acid (CID 84641614) is 3-(4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazin-3-yl)propanoic acid.
What is the SMILES notation for 3-(4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazin-3-yl)propanoic acid?
The canonical SMILES for 3-(4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazin-3-yl)propanoic acid is CN1c2ccc3ccccc3c2OCC1CCC(=O)O.
What is the InChIKey of 3-(4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazin-3-yl)propanoic acid?
The InChIKey is IQWBZCGWPUASHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-17-12(7-9-15(18)19)10-20-16-13-5-3-2-4-11(13)6-8-14(16)17/h2-6,8,12H,7,9-10H2,1H3,(H,18,19).
What are the key properties of 3-(4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazin-3-yl)propanoic acid?
3-(4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazin-3-yl)propanoic acid has a molecular weight of 271.32 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazin-3-yl)propanoic acid is sourced from PubChem (CID 84641614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).