4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

C16H15NO3 — CID 10659587

IUPAC4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccccc2)c2ccccc2O1
InChIInChI=1S/C16H15NO3/c18-16(19)15-11-17(10-12-6-2-1-3-7-12)13-8-4-5-9-14(13)20-15/h1-9,15H,10-11H2,(H,18,19)
InChIKeyDDFHPFXSVBIAON-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.54
Rot. Bonds3

About 4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 10659587) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID10659587
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccccc2)c2ccccc2O1
InChIInChI=1S/C16H15NO3/c18-16(19)15-11-17(10-12-6-2-1-3-7-12)13-8-4-5-9-14(13)20-15/h1-9,15H,10-11H2,(H,18,19)
InChIKeyDDFHPFXSVBIAON-UHFFFAOYSA-N
XLogP2.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
4-(4-Methoxy-benzyl)-4H-benzo[1,4]oxazin-3-one
CID 1431724
Ethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 31090
(S)-3-[4-(2-Diphenylamino-ethoxy)-phenyl]-2-ethoxy-propionic acid
CID 44321517
4-(4-fluorobenzyl)-2-methyl-2H-1,4-benzoxazin-3(4H)-one
CID 3227582
methyl 4-[(4-methylphenoxy)acetyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 16435465
(6-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetic acid
CID 3239077
{2-[2-(4-Hexyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl)-ethoxy]-phenyl}-acetic acid
CID 9931437
{2-[2-((R)-4-Hexyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl)-ethoxy]-phenyl}-acetic acid
CID 10112293
(2-{2-[4-(4-Methoxy-butyl)-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl]-ethoxy}-phenyl)-acetic acid
CID 10158648

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 10659587) is 4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is O=C(O)C1CN(Cc2ccccc2)c2ccccc2O1.
What is the InChIKey of 4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is DDFHPFXSVBIAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c18-16(19)15-11-17(10-12-6-2-1-3-7-12)13-8-4-5-9-14(13)20-15/h1-9,15H,10-11H2,(H,18,19).
What are the key properties of 4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 269.30 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 10659587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).