3-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoic acid

C17H17NO3 — CID 82025085

IUPAC3-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoic acid
SMILESCC1CN(Cc2cccc(C(=O)O)c2)c2ccccc2O1
InChIInChI=1S/C17H17NO3/c1-12-10-18(15-7-2-3-8-16(15)21-12)11-13-5-4-6-14(9-13)17(19)20/h2-9,12H,10-11H2,1H3,(H,19,20)
InChIKeyIVZACJXWTYSCTD-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.17
Rot. Bonds3

About 3-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoic acid

3-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoic acid (PubChem CID 82025085) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoic acid
PubChem CID82025085
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name3-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoic acid
SMILESCC1CN(Cc2cccc(C(=O)O)c2)c2ccccc2O1
InChIInChI=1S/C17H17NO3/c1-12-10-18(15-7-2-3-8-16(15)21-12)11-13-5-4-6-14(9-13)17(19)20/h2-9,12H,10-11H2,1H3,(H,19,20)
InChIKeyIVZACJXWTYSCTD-UHFFFAOYSA-N
XLogP3.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid
CID 82025087
3-[(6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzamide
CID 71869566
(2R)-4-[(3-carbamoylphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94143734
2-methyl-4-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine
CID 117007387
3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid
CID 40801162
4-benzyl-2-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 83523743
3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid
CID 114593971
ethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 162859057
3-[(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid
CID 122032721
N-benzyl-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 110748689
3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]benzoic acid
CID 79580172
3-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]methyl]benzoic acid
CID 122029346

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoic acid?
The IUPAC name of 3-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoic acid (CID 82025085) is 3-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoic acid is CC1CN(Cc2cccc(C(=O)O)c2)c2ccccc2O1.
What is the InChIKey of 3-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoic acid?
The InChIKey is IVZACJXWTYSCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-12-10-18(15-7-2-3-8-16(15)21-12)11-13-5-4-6-14(9-13)17(19)20/h2-9,12H,10-11H2,1H3,(H,19,20).
What are the key properties of 3-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoic acid?
3-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoic acid has a molecular weight of 283.33 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoic acid is sourced from PubChem (CID 82025085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).