(3-benzyl-2,4-dihydro-1,3-benzoxazin-6-yl) 2-methylprop-2-enoate

C19H19NO3 — CID 67101667

IUPAC(3-benzyl-2,4-dihydro-1,3-benzoxazin-6-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2c(c1)CN(Cc1ccccc1)CO2
InChIInChI=1S/C19H19NO3/c1-14(2)19(21)23-17-8-9-18-16(10-17)12-20(13-22-18)11-15-6-4-3-5-7-15/h3-10H,1,11-13H2,2H3
InChIKeyHQRLEIWURBSESA-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.52
Rot. Bonds4

About (3-benzyl-2,4-dihydro-1,3-benzoxazin-6-yl) 2-methylprop-2-enoate

(3-benzyl-2,4-dihydro-1,3-benzoxazin-6-yl) 2-methylprop-2-enoate (PubChem CID 67101667) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is (3-benzyl-2,4-dihydro-1,3-benzoxazin-6-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3-benzyl-2,4-dihydro-1,3-benzoxazin-6-yl) 2-methylprop-2-enoate
PubChem CID67101667
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name(3-benzyl-2,4-dihydro-1,3-benzoxazin-6-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2c(c1)CN(Cc1ccccc1)CO2
InChIInChI=1S/C19H19NO3/c1-14(2)19(21)23-17-8-9-18-16(10-17)12-20(13-22-18)11-15-6-4-3-5-7-15/h3-10H,1,11-13H2,2H3
InChIKeyHQRLEIWURBSESA-UHFFFAOYSA-N
XLogP3.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-6-ethoxy-2,4-dihydro-1,3-benzoxazine
CID 939627
3-[(3,4-dimethoxyphenyl)methyl]-6-(trifluoromethoxy)-2,4-dihydro-1,3-benzoxazine
CID 146661276
2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
CID 69302463
(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl) undec-10-enoate
CID 122390286
(3-methyl-4-oxo-2,3-dihydrochromen-6-yl) 2-methylprop-2-enoate
CID 163852622
3-benzyl-6-[2-[3-(cyclohexa-1,3-dien-1-ylmethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
CID 163923019
4-[[6-[3-(4-fluorophenyl)prop-1-ynyl]-2,4-dihydro-1,3-benzoxazin-3-yl]methyl]benzoic acid
CID 10408742
[6-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]oxynaphthalen-2-yl] 2-methylprop-2-enoate
CID 58069127
3-[(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]benzoic acid
CID 122034197
6-chloro-3-ethyl-2,4-dihydro-1,3-benzoxazine
CID 134384301
[4-(2-phenylethenyl)phenyl] 2-methylprop-2-enoate
CID 54432121
[8-(2-methylprop-2-enoyloxy)-9H-xanthen-3-yl] 2-methylprop-2-enoate
CID 151190434

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-2,4-dihydro-1,3-benzoxazin-6-yl) 2-methylprop-2-enoate?
The IUPAC name of (3-benzyl-2,4-dihydro-1,3-benzoxazin-6-yl) 2-methylprop-2-enoate (CID 67101667) is (3-benzyl-2,4-dihydro-1,3-benzoxazin-6-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (3-benzyl-2,4-dihydro-1,3-benzoxazin-6-yl) 2-methylprop-2-enoate?
The canonical SMILES for (3-benzyl-2,4-dihydro-1,3-benzoxazin-6-yl) 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc2c(c1)CN(Cc1ccccc1)CO2.
What is the InChIKey of (3-benzyl-2,4-dihydro-1,3-benzoxazin-6-yl) 2-methylprop-2-enoate?
The InChIKey is HQRLEIWURBSESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-14(2)19(21)23-17-8-9-18-16(10-17)12-20(13-22-18)11-15-6-4-3-5-7-15/h3-10H,1,11-13H2,2H3.
What are the key properties of (3-benzyl-2,4-dihydro-1,3-benzoxazin-6-yl) 2-methylprop-2-enoate?
(3-benzyl-2,4-dihydro-1,3-benzoxazin-6-yl) 2-methylprop-2-enoate has a molecular weight of 309.37 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-2,4-dihydro-1,3-benzoxazin-6-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 67101667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).