methyl (E)-3-[3-[3-(3-methoxyphenyl)propyl]oxiran-2-yl]prop-2-enoate

C16H20O4 — CID 101098543

IUPACmethyl (E)-3-[3-[3-(3-methoxyphenyl)propyl]oxiran-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1OC1CCCc1cccc(OC)c1
InChIInChI=1S/C16H20O4/c1-18-13-7-3-5-12(11-13)6-4-8-14-15(20-14)9-10-16(17)19-2/h3,5,7,9-11,14-15H,4,6,8H2,1-2H3/b10-9+
InChIKeyBXFDZJBOXZVQPU-MDZDMXLPSA-N
MW276.33 g/mol
LogP2.51
Rot. Bonds7

About methyl (E)-3-[3-[3-(3-methoxyphenyl)propyl]oxiran-2-yl]prop-2-enoate

methyl (E)-3-[3-[3-(3-methoxyphenyl)propyl]oxiran-2-yl]prop-2-enoate (PubChem CID 101098543) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is methyl (E)-3-[3-[3-(3-methoxyphenyl)propyl]oxiran-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[3-(3-methoxyphenyl)propyl]oxiran-2-yl]prop-2-enoate
PubChem CID101098543
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namemethyl (E)-3-[3-[3-(3-methoxyphenyl)propyl]oxiran-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1OC1CCCc1cccc(OC)c1
InChIInChI=1S/C16H20O4/c1-18-13-7-3-5-12(11-13)6-4-8-14-15(20-14)9-10-16(17)19-2/h3,5,7,9-11,14-15H,4,6,8H2,1-2H3/b10-9+
InChIKeyBXFDZJBOXZVQPU-MDZDMXLPSA-N
XLogP2.51
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[3-[3-(3-methoxyphenyl)propyl]oxiran-2-yl]prop-2-enoate with MolForge

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Related Compounds

N-hydroxy-8-(3-methoxyphenyl)octanamide
CID 155529506
(3-methoxyphenyl)methyl but-2-enoate
CID 75850831
5-(3-methoxyphenyl)-2-oxopentanoic acid
CID 57090432
4-(3-methoxyphenyl)butanal
CID 10821200
1-cyclopropyl-4-(3-methoxyphenyl)butan-1-one
CID 64504307
N-[3-(3-methoxyphenyl)propyl]-2-(3-methylphenoxy)acetamide
CID 95172598
1-(3-methoxyphenyl)heptan-4-one
CID 64502649
(3aR,4R,7R,7aS)-N-[3-(3-methoxyphenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
CID 99107062
3-[3-(3-methoxyphenyl)propyl]-5-methyloxolane-2,4-dione
CID 14429229
methyl 13-(3-methoxyphenyl)-4,11-dioxotrideca-5,7,9-trienoate
CID 173413536
1-methoxy-3-(5-methylhex-4-enyl)benzene
CID 143093894
7-(3-methoxyphenyl)heptanal
CID 86640154

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[3-(3-methoxyphenyl)propyl]oxiran-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[3-(3-methoxyphenyl)propyl]oxiran-2-yl]prop-2-enoate (CID 101098543) is methyl (E)-3-[3-[3-(3-methoxyphenyl)propyl]oxiran-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[3-(3-methoxyphenyl)propyl]oxiran-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[3-(3-methoxyphenyl)propyl]oxiran-2-yl]prop-2-enoate is COC(=O)/C=C/C1OC1CCCc1cccc(OC)c1.
What is the InChIKey of methyl (E)-3-[3-[3-(3-methoxyphenyl)propyl]oxiran-2-yl]prop-2-enoate?
The InChIKey is BXFDZJBOXZVQPU-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H20O4/c1-18-13-7-3-5-12(11-13)6-4-8-14-15(20-14)9-10-16(17)19-2/h3,5,7,9-11,14-15H,4,6,8H2,1-2H3/b10-9+.
What are the key properties of methyl (E)-3-[3-[3-(3-methoxyphenyl)propyl]oxiran-2-yl]prop-2-enoate?
methyl (E)-3-[3-[3-(3-methoxyphenyl)propyl]oxiran-2-yl]prop-2-enoate has a molecular weight of 276.33 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[3-(3-methoxyphenyl)propyl]oxiran-2-yl]prop-2-enoate is sourced from PubChem (CID 101098543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).