4-(2,4-dihydro-1,3-benzoxazin-3-yl)butyl prop-2-enoate

C15H19NO3 — CID 139929905

IUPAC4-(2,4-dihydro-1,3-benzoxazin-3-yl)butyl prop-2-enoate
SMILESC=CC(=O)OCCCCN1COc2ccccc2C1
InChIInChI=1S/C15H19NO3/c1-2-15(17)18-10-6-5-9-16-11-13-7-3-4-8-14(13)19-12-16/h2-4,7-8H,1,5-6,9-12H2
InChIKeyNIFMMKZJCOCBCI-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.35
Rot. Bonds6

About 4-(2,4-dihydro-1,3-benzoxazin-3-yl)butyl prop-2-enoate

4-(2,4-dihydro-1,3-benzoxazin-3-yl)butyl prop-2-enoate (PubChem CID 139929905) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-(2,4-dihydro-1,3-benzoxazin-3-yl)butyl prop-2-enoate.

Molecular Properties

Compound Name4-(2,4-dihydro-1,3-benzoxazin-3-yl)butyl prop-2-enoate
PubChem CID139929905
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name4-(2,4-dihydro-1,3-benzoxazin-3-yl)butyl prop-2-enoate
SMILESC=CC(=O)OCCCCN1COc2ccccc2C1
InChIInChI=1S/C15H19NO3/c1-2-15(17)18-10-6-5-9-16-11-13-7-3-4-8-14(13)19-12-16/h2-4,7-8H,1,5-6,9-12H2
InChIKeyNIFMMKZJCOCBCI-UHFFFAOYSA-N
XLogP2.35
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)propyl prop-2-enoate
CID 139929903
2-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl prop-2-enoate
CID 139929930
bis(25-prop-2-enoyloxypentacosyl) benzene-1,2-dicarboxylate
CID 101299992
bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
CID 101300004
3-(2,4-dihydro-1,3-benzoxazin-3-yl)propyl-dimethyl-[(2-methylpropan-2-yl)oxy]silane
CID 143809169
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butanehydrazide
CID 63585572
8-prop-2-enyl-3-[6-(8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-3-yl)hexyl]-2,4-dihydro-1,3-benzoxazine
CID 122370652
butyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetate
CID 60968558
7-[[(5E)-4H-1,3-benzodioxocin-6-yl]sulfanyl]heptyl prop-2-enoate
CID 167118156
benzoic acid;3-hydroxypropyl prop-2-enoate
CID 161094010

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dihydro-1,3-benzoxazin-3-yl)butyl prop-2-enoate?
The IUPAC name of 4-(2,4-dihydro-1,3-benzoxazin-3-yl)butyl prop-2-enoate (CID 139929905) is 4-(2,4-dihydro-1,3-benzoxazin-3-yl)butyl prop-2-enoate.
What is the SMILES notation for 4-(2,4-dihydro-1,3-benzoxazin-3-yl)butyl prop-2-enoate?
The canonical SMILES for 4-(2,4-dihydro-1,3-benzoxazin-3-yl)butyl prop-2-enoate is C=CC(=O)OCCCCN1COc2ccccc2C1.
What is the InChIKey of 4-(2,4-dihydro-1,3-benzoxazin-3-yl)butyl prop-2-enoate?
The InChIKey is NIFMMKZJCOCBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-2-15(17)18-10-6-5-9-16-11-13-7-3-4-8-14(13)19-12-16/h2-4,7-8H,1,5-6,9-12H2.
What are the key properties of 4-(2,4-dihydro-1,3-benzoxazin-3-yl)butyl prop-2-enoate?
4-(2,4-dihydro-1,3-benzoxazin-3-yl)butyl prop-2-enoate has a molecular weight of 261.32 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dihydro-1,3-benzoxazin-3-yl)butyl prop-2-enoate is sourced from PubChem (CID 139929905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).