ethyl 3-[4-fluoro-5-methyl-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]prop-2-enoate

C18H23FO4 — CID 123854277

IUPACethyl 3-[4-fluoro-5-methyl-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(C)c(F)cc1[C@@H](CC)OC[C@H]1CO1
InChIInChI=1S/C18H23FO4/c1-4-17(23-11-14-10-22-14)15-9-16(19)12(3)8-13(15)6-7-18(20)21-5-2/h6-9,14,17H,4-5,10-11H2,1-3H3/t14-,17-/m1/s1
InChIKeyQQRQBCAPHCJGNM-RHSMWYFYSA-N
MW322.38 g/mol
LogP3.58
Rot. Bonds8

About ethyl 3-[4-fluoro-5-methyl-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]prop-2-enoate

ethyl 3-[4-fluoro-5-methyl-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]prop-2-enoate (PubChem CID 123854277) has the molecular formula C18H23FO4 and a molecular weight of 322.38 g/mol. Its IUPAC name is ethyl 3-[4-fluoro-5-methyl-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-fluoro-5-methyl-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]prop-2-enoate
PubChem CID123854277
Molecular FormulaC18H23FO4
Molecular Weight322.38 g/mol
Exact Mass322.16
IUPAC Nameethyl 3-[4-fluoro-5-methyl-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(C)c(F)cc1[C@@H](CC)OC[C@H]1CO1
InChIInChI=1S/C18H23FO4/c1-4-17(23-11-14-10-22-14)15-9-16(19)12(3)8-13(15)6-7-18(20)21-5-2/h6-9,14,17H,4-5,10-11H2,1-3H3/t14-,17-/m1/s1
InChIKeyQQRQBCAPHCJGNM-RHSMWYFYSA-N
XLogP3.58
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 53.58
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 ethyl 3-[4-fluoro-5-methyl-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (E)-3-[5-methoxy-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate
CID 88892449
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]-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 87393641
ethyl (E)-3-[3-fluoro-2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]prop-2-enoate
CID 58572625
ethyl 3-[2-fluoro-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]prop-2-enoate
CID 123653115
ethyl (E)-3-[4-ethoxy-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate
CID 89046318
ethyl (E)-3-[2-[(R)-cyclopropyl-[[(2R)-oxiran-2-yl]methoxy]methyl]phenyl]prop-2-enoate
CID 58572452
ethyl (E)-3-[2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]butyl]phenyl]prop-2-enoate
CID 58580925
2-[[(1R)-1-(2-chloro-4,5-difluorophenyl)propoxy]methyl]oxirane
CID 58572708
ethyl (E)-3-[2-methyl-6-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate
CID 88572658
ethyl 3-[4-fluoro-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]propanoate
CID 58580703
ethyl 3-[2-methoxy-6-[(1R)-1-(oxiran-2-ylmethoxy)butyl]phenyl]prop-2-enoate
CID 123516226

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-fluoro-5-methyl-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-fluoro-5-methyl-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]prop-2-enoate (CID 123854277) is ethyl 3-[4-fluoro-5-methyl-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-fluoro-5-methyl-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-fluoro-5-methyl-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]prop-2-enoate is CCOC(=O)C=Cc1cc(C)c(F)cc1[C@@H](CC)OC[C@H]1CO1.
What is the InChIKey of ethyl 3-[4-fluoro-5-methyl-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]prop-2-enoate?
The InChIKey is QQRQBCAPHCJGNM-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H23FO4/c1-4-17(23-11-14-10-22-14)15-9-16(19)12(3)8-13(15)6-7-18(20)21-5-2/h6-9,14,17H,4-5,10-11H2,1-3H3/t14-,17-/m1/s1.
What are the key properties of ethyl 3-[4-fluoro-5-methyl-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]prop-2-enoate?
ethyl 3-[4-fluoro-5-methyl-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]prop-2-enoate has a molecular weight of 322.38 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-fluoro-5-methyl-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]prop-2-enoate is sourced from PubChem (CID 123854277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).