3-(7-methyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoic acid

C18H19NO3 — CID 82142835

IUPAC3-(7-methyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoic acid
SMILESCc1ccc2c(c1)OC(c1ccccc1)CN2CCC(=O)O
InChIInChI=1S/C18H19NO3/c1-13-7-8-15-16(11-13)22-17(14-5-3-2-4-6-14)12-19(15)10-9-18(20)21/h2-8,11,17H,9-10,12H2,1H3,(H,20,21)
InChIKeyMKSCIBJROMKCQR-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.41
Rot. Bonds4

About 3-(7-methyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoic acid

3-(7-methyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoic acid (PubChem CID 82142835) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-(7-methyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-methyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoic acid
PubChem CID82142835
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name3-(7-methyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoic acid
SMILESCc1ccc2c(c1)OC(c1ccccc1)CN2CCC(=O)O
InChIInChI=1S/C18H19NO3/c1-13-7-8-15-16(11-13)22-17(14-5-3-2-4-6-14)12-19(15)10-9-18(20)21/h2-8,11,17H,9-10,12H2,1H3,(H,20,21)
InChIKeyMKSCIBJROMKCQR-UHFFFAOYSA-N
XLogP3.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-tert-butyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid
CID 82142560
3-[3-methyl-4-(3-methylphenyl)-2-oxoimidazolidin-1-yl]propanoic acid
CID 116982044
3-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]propanoic acid
CID 125130229
3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 4083989
3-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid
CID 39067795
3-(2-phenylmorpholin-4-yl)propanoic acid
CID 119134654
4-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydro-1,4-benzoxazine
CID 86212473
3-(3,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid
CID 84643251
2-[(2S)-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 94063588
3-[4-(4-methylphenyl)-2-oxoimidazolidin-1-yl]propanoic acid
CID 116979506
4-[7-(aminomethyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
CID 82339186
3-(7-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid
CID 24738905

Frequently Asked Questions

What is the IUPAC name of 3-(7-methyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoic acid?
The IUPAC name of 3-(7-methyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoic acid (CID 82142835) is 3-(7-methyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoic acid.
What is the SMILES notation for 3-(7-methyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoic acid?
The canonical SMILES for 3-(7-methyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoic acid is Cc1ccc2c(c1)OC(c1ccccc1)CN2CCC(=O)O.
What is the InChIKey of 3-(7-methyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoic acid?
The InChIKey is MKSCIBJROMKCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-13-7-8-15-16(11-13)22-17(14-5-3-2-4-6-14)12-19(15)10-9-18(20)21/h2-8,11,17H,9-10,12H2,1H3,(H,20,21).
What are the key properties of 3-(7-methyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoic acid?
3-(7-methyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoic acid has a molecular weight of 297.35 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoic acid is sourced from PubChem (CID 82142835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).