1-[4-[1-[(E)-3-phenylprop-2-enoyl]oxyethoxy]butoxy]ethyl 2-(2,4-dihydro-1,3-benzoxazin-3-yl)propanoate

C28H35NO7 — CID 89174464

IUPAC1-[4-[1-[(E)-3-phenylprop-2-enoyl]oxyethoxy]butoxy]ethyl 2-(2,4-dihydro-1,3-benzoxazin-3-yl)propanoate
SMILESCC(OCCCCOC(C)OC(=O)C(C)N1COc2ccccc2C1)OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C28H35NO7/c1-21(29-19-25-13-7-8-14-26(25)34-20-29)28(31)36-23(3)33-18-10-9-17-32-22(2)35-27(30)16-15-24-11-5-4-6-12-24/h4-8,11-16,21-23H,9-10,17-20H2,1-3H3/b16-15+
InChIKeyUEGMYOUBXQIBNJ-FOCLMDBBSA-N
MW497.59 g/mol
LogP4.53
Rot. Bonds13

About 1-[4-[1-[(E)-3-phenylprop-2-enoyl]oxyethoxy]butoxy]ethyl 2-(2,4-dihydro-1,3-benzoxazin-3-yl)propanoate

1-[4-[1-[(E)-3-phenylprop-2-enoyl]oxyethoxy]butoxy]ethyl 2-(2,4-dihydro-1,3-benzoxazin-3-yl)propanoate (PubChem CID 89174464) has the molecular formula C28H35NO7 and a molecular weight of 497.59 g/mol. Its IUPAC name is 1-[4-[1-[(E)-3-phenylprop-2-enoyl]oxyethoxy]butoxy]ethyl 2-(2,4-dihydro-1,3-benzoxazin-3-yl)propanoate.

Molecular Properties

Compound Name1-[4-[1-[(E)-3-phenylprop-2-enoyl]oxyethoxy]butoxy]ethyl 2-(2,4-dihydro-1,3-benzoxazin-3-yl)propanoate
PubChem CID89174464
Molecular FormulaC28H35NO7
Molecular Weight497.59 g/mol
Exact Mass497.24
IUPAC Name1-[4-[1-[(E)-3-phenylprop-2-enoyl]oxyethoxy]butoxy]ethyl 2-(2,4-dihydro-1,3-benzoxazin-3-yl)propanoate
SMILESCC(OCCCCOC(C)OC(=O)C(C)N1COc2ccccc2C1)OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C28H35NO7/c1-21(29-19-25-13-7-8-14-26(25)34-20-29)28(31)36-23(3)33-18-10-9-17-32-22(2)35-27(30)16-15-24-11-5-4-6-12-24/h4-8,11-16,21-23H,9-10,17-20H2,1-3H3/b16-15+
InChIKeyUEGMYOUBXQIBNJ-FOCLMDBBSA-N
XLogP4.53
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-hydroxybutoxy)ethyl (E)-3-phenylprop-2-enoate
CID 143811808
1-(4-hydroxybutoxy)ethyl 2-[5,6-bis(ethenyl)-2,4-dihydro-1,3-oxazin-3-yl]propanoate
CID 143811804
1-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]ethyl (E)-3-phenylprop-2-enoate
CID 89174505
1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate
CID 175028652
14-methylpentadecyl 3-phenylprop-2-enoate
CID 141090504
3-methylbutan-2-yl (E)-3-phenylprop-2-enoate
CID 166681148
diaminomethyl 3-phenylprop-2-enoate
CID 59346009
1-chloropropyl (E)-3-phenylprop-2-enoate
CID 19931493
4-(dimethylamino)butyl (E)-3-phenylprop-2-enoate
CID 21249779
4-(dimethylamino)butyl 3-phenylprop-2-enoate
CID 70229404
2-[benzyl(methyl)amino]ethyl 3-phenylprop-2-enoate
CID 2908391
propan-2-yl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]hexanoate
CID 69304635

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(E)-3-phenylprop-2-enoyl]oxyethoxy]butoxy]ethyl 2-(2,4-dihydro-1,3-benzoxazin-3-yl)propanoate?
The IUPAC name of 1-[4-[1-[(E)-3-phenylprop-2-enoyl]oxyethoxy]butoxy]ethyl 2-(2,4-dihydro-1,3-benzoxazin-3-yl)propanoate (CID 89174464) is 1-[4-[1-[(E)-3-phenylprop-2-enoyl]oxyethoxy]butoxy]ethyl 2-(2,4-dihydro-1,3-benzoxazin-3-yl)propanoate.
What is the SMILES notation for 1-[4-[1-[(E)-3-phenylprop-2-enoyl]oxyethoxy]butoxy]ethyl 2-(2,4-dihydro-1,3-benzoxazin-3-yl)propanoate?
The canonical SMILES for 1-[4-[1-[(E)-3-phenylprop-2-enoyl]oxyethoxy]butoxy]ethyl 2-(2,4-dihydro-1,3-benzoxazin-3-yl)propanoate is CC(OCCCCOC(C)OC(=O)C(C)N1COc2ccccc2C1)OC(=O)/C=C/c1ccccc1.
What is the InChIKey of 1-[4-[1-[(E)-3-phenylprop-2-enoyl]oxyethoxy]butoxy]ethyl 2-(2,4-dihydro-1,3-benzoxazin-3-yl)propanoate?
The InChIKey is UEGMYOUBXQIBNJ-FOCLMDBBSA-N. The full InChI is InChI=1S/C28H35NO7/c1-21(29-19-25-13-7-8-14-26(25)34-20-29)28(31)36-23(3)33-18-10-9-17-32-22(2)35-27(30)16-15-24-11-5-4-6-12-24/h4-8,11-16,21-23H,9-10,17-20H2,1-3H3/b16-15+.
What are the key properties of 1-[4-[1-[(E)-3-phenylprop-2-enoyl]oxyethoxy]butoxy]ethyl 2-(2,4-dihydro-1,3-benzoxazin-3-yl)propanoate?
1-[4-[1-[(E)-3-phenylprop-2-enoyl]oxyethoxy]butoxy]ethyl 2-(2,4-dihydro-1,3-benzoxazin-3-yl)propanoate has a molecular weight of 497.59 g/mol, XLogP of 4.53, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(E)-3-phenylprop-2-enoyl]oxyethoxy]butoxy]ethyl 2-(2,4-dihydro-1,3-benzoxazin-3-yl)propanoate is sourced from PubChem (CID 89174464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).