3-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)propyl prop-2-enoate

C20H21NO3 — CID 139929903

IUPAC3-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)propyl prop-2-enoate
SMILESC=CC(=O)OCCCN1COc2ccc(-c3ccccc3)cc2C1
InChIInChI=1S/C20H21NO3/c1-2-20(22)23-12-6-11-21-14-18-13-17(9-10-19(18)24-15-21)16-7-4-3-5-8-16/h2-5,7-10,13H,1,6,11-12,14-15H2
InChIKeyICXKYIZVPJIQQE-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.62
Rot. Bonds6

About 3-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)propyl prop-2-enoate

3-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)propyl prop-2-enoate (PubChem CID 139929903) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)propyl prop-2-enoate.

Molecular Properties

Compound Name3-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)propyl prop-2-enoate
PubChem CID139929903
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name3-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)propyl prop-2-enoate
SMILESC=CC(=O)OCCCN1COc2ccc(-c3ccccc3)cc2C1
InChIInChI=1S/C20H21NO3/c1-2-20(22)23-12-6-11-21-14-18-13-17(9-10-19(18)24-15-21)16-7-4-3-5-8-16/h2-5,7-10,13H,1,6,11-12,14-15H2
InChIKeyICXKYIZVPJIQQE-UHFFFAOYSA-N
XLogP3.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.62
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

2-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl prop-2-enoate
CID 139929930
4-(2,4-dihydro-1,3-benzoxazin-3-yl)butyl prop-2-enoate
CID 139929905
4-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)butan-1-amine
CID 139929910
3-[8-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-6-[3-[8-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-2,4-dihydro-1,3-benzoxazine
CID 139547088
4-(4-phenylphenyl)butyl prop-2-enoate
CID 171768287
5-(4-phenylphenyl)sulfanylpentyl prop-2-enoate
CID 118222523
methane;2-(4-phenylphenoxy)ethyl prop-2-enoate
CID 159356060
2-(4-phenylphenyl)phosphanylethyl prop-2-enoate
CID 54188733
2,9-bis(3-ethenoxypropyl)-1,3,8,10-tetrahydro-[1,3]oxazino[5,6-f][1,3]benzoxazine
CID 20730125
8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate
CID 134446776
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
(4-phenylphenyl) 3-prop-2-enoyloxypropanoate
CID 171768556

Frequently Asked Questions

What is the IUPAC name of 3-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)propyl prop-2-enoate?
The IUPAC name of 3-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)propyl prop-2-enoate (CID 139929903) is 3-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)propyl prop-2-enoate.
What is the SMILES notation for 3-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)propyl prop-2-enoate?
The canonical SMILES for 3-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)propyl prop-2-enoate is C=CC(=O)OCCCN1COc2ccc(-c3ccccc3)cc2C1.
What is the InChIKey of 3-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)propyl prop-2-enoate?
The InChIKey is ICXKYIZVPJIQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-2-20(22)23-12-6-11-21-14-18-13-17(9-10-19(18)24-15-21)16-7-4-3-5-8-16/h2-5,7-10,13H,1,6,11-12,14-15H2.
What are the key properties of 3-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)propyl prop-2-enoate?
3-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)propyl prop-2-enoate has a molecular weight of 323.39 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)propyl prop-2-enoate is sourced from PubChem (CID 139929903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).