2-(4-methylphenoxy)ethyl (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C20H21NO5 — CID 30372759

IUPAC2-(4-methylphenoxy)ethyl (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCC(=O)N1C[C@@H](C(=O)OCCOc2ccc(C)cc2)Oc2ccccc21
InChIInChI=1S/C20H21NO5/c1-14-7-9-16(10-8-14)24-11-12-25-20(23)19-13-21(15(2)22)17-5-3-4-6-18(17)26-19/h3-10,19H,11-13H2,1-2H3/t19-/m0/s1
InChIKeyINZODUVJUUSXCX-IBGZPJMESA-N
MW355.39 g/mol
LogP2.73
Rot. Bonds5

About 2-(4-methylphenoxy)ethyl (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate

2-(4-methylphenoxy)ethyl (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 30372759) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-(4-methylphenoxy)ethyl (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Name2-(4-methylphenoxy)ethyl (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID30372759
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name2-(4-methylphenoxy)ethyl (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCC(=O)N1C[C@@H](C(=O)OCCOc2ccc(C)cc2)Oc2ccccc21
InChIInChI=1S/C20H21NO5/c1-14-7-9-16(10-8-14)24-11-12-25-20(23)19-13-21(15(2)22)17-5-3-4-6-18(17)26-19/h3-10,19H,11-13H2,1-2H3/t19-/m0/s1
InChIKeyINZODUVJUUSXCX-IBGZPJMESA-N
XLogP2.73
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(4-methylphenoxy)ethyl (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 13425083
(2S)-N-methyl-4-[3-(4-methylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945725
4-acetyl-N-(4-phenoxybutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 24552394
N,N-dimethyl-4-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51110693
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 167872199
ethyl 4-(2-methylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 54450342
methyl 4-[2-[4-[(4-methylphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133159881
(2S)-4-acetyl-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41323984
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 8978409
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 8509480
(2S)-4-acetyl-N-(furan-2-ylmethyl)-N-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30991618
4-acetyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18104204

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)ethyl (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of 2-(4-methylphenoxy)ethyl (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 30372759) is 2-(4-methylphenoxy)ethyl (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for 2-(4-methylphenoxy)ethyl (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for 2-(4-methylphenoxy)ethyl (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is CC(=O)N1C[C@@H](C(=O)OCCOc2ccc(C)cc2)Oc2ccccc21.
What is the InChIKey of 2-(4-methylphenoxy)ethyl (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is INZODUVJUUSXCX-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21NO5/c1-14-7-9-16(10-8-14)24-11-12-25-20(23)19-13-21(15(2)22)17-5-3-4-6-18(17)26-19/h3-10,19H,11-13H2,1-2H3/t19-/m0/s1.
What are the key properties of 2-(4-methylphenoxy)ethyl (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
2-(4-methylphenoxy)ethyl (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)ethyl (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 30372759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).