4-[2-[4-[(Z)-2-phenoxyprop-1-enyl]phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine

C25H25NO3 — CID 59963099

IUPAC4-[2-[4-[(Z)-2-phenoxyprop-1-enyl]phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine
SMILESC/C(=C/c1ccc(OCCN2CCOc3ccccc32)cc1)Oc1ccccc1
InChIInChI=1S/C25H25NO3/c1-20(29-23-7-3-2-4-8-23)19-21-11-13-22(14-12-21)27-17-15-26-16-18-28-25-10-6-5-9-24(25)26/h2-14,19H,15-18H2,1H3/b20-19-
InChIKeyJPTXTULCHYVUCV-VXPUYCOJSA-N
MW387.48 g/mol
LogP5.40
Rot. Bonds7

About 4-[2-[4-[(Z)-2-phenoxyprop-1-enyl]phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine

4-[2-[4-[(Z)-2-phenoxyprop-1-enyl]phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 59963099) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 4-[2-[4-[(Z)-2-phenoxyprop-1-enyl]phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-[2-[4-[(Z)-2-phenoxyprop-1-enyl]phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine
PubChem CID59963099
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Name4-[2-[4-[(Z)-2-phenoxyprop-1-enyl]phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine
SMILESC/C(=C/c1ccc(OCCN2CCOc3ccccc32)cc1)Oc1ccccc1
InChIInChI=1S/C25H25NO3/c1-20(29-23-7-3-2-4-8-23)19-21-11-13-22(14-12-21)27-17-15-26-16-18-28-25-10-6-5-9-24(25)26/h2-14,19H,15-18H2,1H3/b20-19-
InChIKeyJPTXTULCHYVUCV-VXPUYCOJSA-N
XLogP5.40
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-phenoxyprop-2-enoate
CID 140524747
3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-hydroxypropanoic acid
CID 22593914
sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoate
CID 20671817
2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methylamino]butanoic acid
CID 11773102
N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-3-phenoxypropanamide
CID 110729890
methyl 5-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 11575509
2-benzoyloxy-2-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoic acid
CID 139909368
4-[2-[4-[(Z)-2-ethoxyprop-1-enyl]phenoxy]ethyl]-1,4-benzoxazin-3-one
CID 20752827
2-[[3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]phenyl]methoxy]propanoic acid
CID 69311260
sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-propoxypropanoate
CID 23679094
sodium 2-butoxy-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoate
CID 23671232
N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-2-phenoxyacetamide
CID 110729888

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(Z)-2-phenoxyprop-1-enyl]phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-[2-[4-[(Z)-2-phenoxyprop-1-enyl]phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine (CID 59963099) is 4-[2-[4-[(Z)-2-phenoxyprop-1-enyl]phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-[2-[4-[(Z)-2-phenoxyprop-1-enyl]phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-[2-[4-[(Z)-2-phenoxyprop-1-enyl]phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine is C/C(=C/c1ccc(OCCN2CCOc3ccccc32)cc1)Oc1ccccc1.
What is the InChIKey of 4-[2-[4-[(Z)-2-phenoxyprop-1-enyl]phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is JPTXTULCHYVUCV-VXPUYCOJSA-N. The full InChI is InChI=1S/C25H25NO3/c1-20(29-23-7-3-2-4-8-23)19-21-11-13-22(14-12-21)27-17-15-26-16-18-28-25-10-6-5-9-24(25)26/h2-14,19H,15-18H2,1H3/b20-19-.
What are the key properties of 4-[2-[4-[(Z)-2-phenoxyprop-1-enyl]phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine?
4-[2-[4-[(Z)-2-phenoxyprop-1-enyl]phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 387.48 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(Z)-2-phenoxyprop-1-enyl]phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 59963099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).