oxan-2-yl 2-methyl-2-[4-(prop-2-enoylamino)phenoxy]propanoate

C18H23NO5 — CID 126578272

IUPACoxan-2-yl 2-methyl-2-[4-(prop-2-enoylamino)phenoxy]propanoate
SMILESC=CC(=O)Nc1ccc(OC(C)(C)C(=O)OC2CCCCO2)cc1
InChIInChI=1S/C18H23NO5/c1-4-15(20)19-13-8-10-14(11-9-13)24-18(2,3)17(21)23-16-7-5-6-12-22-16/h4,8-11,16H,1,5-7,12H2,2-3H3,(H,19,20)
InChIKeyLHXRRZQGSBWXGN-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.04
Rot. Bonds6

About oxan-2-yl 2-methyl-2-[4-(prop-2-enoylamino)phenoxy]propanoate

oxan-2-yl 2-methyl-2-[4-(prop-2-enoylamino)phenoxy]propanoate (PubChem CID 126578272) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is oxan-2-yl 2-methyl-2-[4-(prop-2-enoylamino)phenoxy]propanoate.

Molecular Properties

Compound Nameoxan-2-yl 2-methyl-2-[4-(prop-2-enoylamino)phenoxy]propanoate
PubChem CID126578272
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Nameoxan-2-yl 2-methyl-2-[4-(prop-2-enoylamino)phenoxy]propanoate
SMILESC=CC(=O)Nc1ccc(OC(C)(C)C(=O)OC2CCCCO2)cc1
InChIInChI=1S/C18H23NO5/c1-4-15(20)19-13-8-10-14(11-9-13)24-18(2,3)17(21)23-16-7-5-6-12-22-16/h4,8-11,16H,1,5-7,12H2,2-3H3,(H,19,20)
InChIKeyLHXRRZQGSBWXGN-UHFFFAOYSA-N
XLogP3.04
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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[2-Oxo-2-(4-phenoxyanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
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CID 53362669
ethyl (2E)-3-[N-(4-phenoxyphenyl)carbamoyl]prop-2-enoate
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CID 10955184
N-(4-methoxyphenyl)-2-oxo-2H-pyran-5-carboxamide
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CID 11833975

Frequently Asked Questions

What is the IUPAC name of oxan-2-yl 2-methyl-2-[4-(prop-2-enoylamino)phenoxy]propanoate?
The IUPAC name of oxan-2-yl 2-methyl-2-[4-(prop-2-enoylamino)phenoxy]propanoate (CID 126578272) is oxan-2-yl 2-methyl-2-[4-(prop-2-enoylamino)phenoxy]propanoate.
What is the SMILES notation for oxan-2-yl 2-methyl-2-[4-(prop-2-enoylamino)phenoxy]propanoate?
The canonical SMILES for oxan-2-yl 2-methyl-2-[4-(prop-2-enoylamino)phenoxy]propanoate is C=CC(=O)Nc1ccc(OC(C)(C)C(=O)OC2CCCCO2)cc1.
What is the InChIKey of oxan-2-yl 2-methyl-2-[4-(prop-2-enoylamino)phenoxy]propanoate?
The InChIKey is LHXRRZQGSBWXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-4-15(20)19-13-8-10-14(11-9-13)24-18(2,3)17(21)23-16-7-5-6-12-22-16/h4,8-11,16H,1,5-7,12H2,2-3H3,(H,19,20).
What are the key properties of oxan-2-yl 2-methyl-2-[4-(prop-2-enoylamino)phenoxy]propanoate?
oxan-2-yl 2-methyl-2-[4-(prop-2-enoylamino)phenoxy]propanoate has a molecular weight of 333.38 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl 2-methyl-2-[4-(prop-2-enoylamino)phenoxy]propanoate is sourced from PubChem (CID 126578272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).