ethyl 3-[2-methoxy-6-[(1R)-1-(oxiran-2-ylmethoxy)butyl]phenyl]prop-2-enoate

C19H26O5 — CID 123516226

IUPACethyl 3-[2-methoxy-6-[(1R)-1-(oxiran-2-ylmethoxy)butyl]phenyl]prop-2-enoate
SMILESCCC[C@@H](OCC1CO1)c1cccc(OC)c1C=CC(=O)OCC
InChIInChI=1S/C19H26O5/c1-4-7-18(24-13-14-12-23-14)15-8-6-9-17(21-3)16(15)10-11-19(20)22-5-2/h6,8-11,14,18H,4-5,7,12-13H2,1-3H3/t14?,18-/m1/s1
InChIKeyCLLRLZPJEOMEEH-XPKAQORNSA-N
MW334.41 g/mol
LogP3.53
Rot. Bonds10

About ethyl 3-[2-methoxy-6-[(1R)-1-(oxiran-2-ylmethoxy)butyl]phenyl]prop-2-enoate

ethyl 3-[2-methoxy-6-[(1R)-1-(oxiran-2-ylmethoxy)butyl]phenyl]prop-2-enoate (PubChem CID 123516226) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is ethyl 3-[2-methoxy-6-[(1R)-1-(oxiran-2-ylmethoxy)butyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2-methoxy-6-[(1R)-1-(oxiran-2-ylmethoxy)butyl]phenyl]prop-2-enoate
PubChem CID123516226
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Nameethyl 3-[2-methoxy-6-[(1R)-1-(oxiran-2-ylmethoxy)butyl]phenyl]prop-2-enoate
SMILESCCC[C@@H](OCC1CO1)c1cccc(OC)c1C=CC(=O)OCC
InChIInChI=1S/C19H26O5/c1-4-7-18(24-13-14-12-23-14)15-8-6-9-17(21-3)16(15)10-11-19(20)22-5-2/h6,8-11,14,18H,4-5,7,12-13H2,1-3H3/t14?,18-/m1/s1
InChIKeyCLLRLZPJEOMEEH-XPKAQORNSA-N
XLogP3.53
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]butyl]phenyl]prop-2-enoate
CID 58580925
ethyl (E)-3-[2-methyl-6-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate
CID 88572658
CID 89046388
CID 89046388
2-[[(1R)-1-(2-bromo-3-methoxyphenyl)butoxy]methyl]oxirane
CID 58572465
ethyl 3-[2-fluoro-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]prop-2-enoate
CID 123653115
ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 53401866
ethyl (E)-3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 15183932
ethyl (E)-3-[2-methoxy-6-[(1R)-1-(oxetan-2-yloxy)ethyl]phenyl]prop-2-enoate
CID 149314492
ethyl (E)-3-[2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]prop-2-enoate
CID 58572657
ethyl (E)-3-[2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-6-(trifluoromethyl)phenyl]prop-2-enoate
CID 58572394
ethyl (E)-3-[2-[(R)-cyclopropyl-[[(2R)-oxiran-2-yl]methoxy]methyl]phenyl]prop-2-enoate
CID 58572452
ethyl (E)-3-[5-methoxy-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate
CID 88892449

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-methoxy-6-[(1R)-1-(oxiran-2-ylmethoxy)butyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[2-methoxy-6-[(1R)-1-(oxiran-2-ylmethoxy)butyl]phenyl]prop-2-enoate (CID 123516226) is ethyl 3-[2-methoxy-6-[(1R)-1-(oxiran-2-ylmethoxy)butyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[2-methoxy-6-[(1R)-1-(oxiran-2-ylmethoxy)butyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[2-methoxy-6-[(1R)-1-(oxiran-2-ylmethoxy)butyl]phenyl]prop-2-enoate is CCC[C@@H](OCC1CO1)c1cccc(OC)c1C=CC(=O)OCC.
What is the InChIKey of ethyl 3-[2-methoxy-6-[(1R)-1-(oxiran-2-ylmethoxy)butyl]phenyl]prop-2-enoate?
The InChIKey is CLLRLZPJEOMEEH-XPKAQORNSA-N. The full InChI is InChI=1S/C19H26O5/c1-4-7-18(24-13-14-12-23-14)15-8-6-9-17(21-3)16(15)10-11-19(20)22-5-2/h6,8-11,14,18H,4-5,7,12-13H2,1-3H3/t14?,18-/m1/s1.
What are the key properties of ethyl 3-[2-methoxy-6-[(1R)-1-(oxiran-2-ylmethoxy)butyl]phenyl]prop-2-enoate?
ethyl 3-[2-methoxy-6-[(1R)-1-(oxiran-2-ylmethoxy)butyl]phenyl]prop-2-enoate has a molecular weight of 334.41 g/mol, XLogP of 3.53, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-methoxy-6-[(1R)-1-(oxiran-2-ylmethoxy)butyl]phenyl]prop-2-enoate is sourced from PubChem (CID 123516226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).