ethyl 3-[5-chloro-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]propanoate

C16H21ClO4 — CID 58572374

IUPACethyl 3-[5-chloro-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cc(Cl)ccc1[C@@H](C)OC[C@H]1CO1
InChIInChI=1S/C16H21ClO4/c1-3-19-16(18)7-4-12-8-13(17)5-6-15(12)11(2)20-9-14-10-21-14/h5-6,8,11,14H,3-4,7,9-10H2,1-2H3/t11-,14+/m1/s1
InChIKeyVNBQXXWTWZTDRB-RISCZKNCSA-N
MW312.79 g/mol
LogP3.31
Rot. Bonds8

About ethyl 3-[5-chloro-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]propanoate

ethyl 3-[5-chloro-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]propanoate (PubChem CID 58572374) has the molecular formula C16H21ClO4 and a molecular weight of 312.79 g/mol. Its IUPAC name is ethyl 3-[5-chloro-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-chloro-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]propanoate
PubChem CID58572374
Molecular FormulaC16H21ClO4
Molecular Weight312.79 g/mol
Exact Mass312.11
IUPAC Nameethyl 3-[5-chloro-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cc(Cl)ccc1[C@@H](C)OC[C@H]1CO1
InChIInChI=1S/C16H21ClO4/c1-3-19-16(18)7-4-12-8-13(17)5-6-15(12)11(2)20-9-14-10-21-14/h5-6,8,11,14H,3-4,7,9-10H2,1-2H3/t11-,14+/m1/s1
InChIKeyVNBQXXWTWZTDRB-RISCZKNCSA-N
XLogP3.31
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-fluoro-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]propanoate
CID 58580703
ethyl (E)-5-[4-ethoxy-2-[1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]pent-4-enoate
CID 163997650
(2S)-2-[[(1S)-1-(4-chlorophenyl)ethoxy]methyl]oxirane
CID 2507807
ethyl 2,2,4-trimethyl-7-[1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylate
CID 118181570
ethyl (1R,1aR,6bS)-3-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate
CID 140749149
ethyl (E)-3-[5-methoxy-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate
CID 88892449
ethyl 3-[2-fluoro-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]prop-2-enoate
CID 123653115
ethyl (E)-3-[2-methyl-6-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate
CID 88572658
ethyl (E)-3-[2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]prop-2-enoate
CID 58572657
ethyl (E)-3-[4-ethoxy-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate
CID 89046318
(2S)-2-[[(1S)-1-(2-chlorophenyl)ethoxy]methyl]oxirane
CID 97180205
ethyl 4-chloro-4-(5-chloro-2-methylphenyl)butanoate
CID 82366938

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-chloro-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[5-chloro-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]propanoate (CID 58572374) is ethyl 3-[5-chloro-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[5-chloro-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[5-chloro-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]propanoate is CCOC(=O)CCc1cc(Cl)ccc1[C@@H](C)OC[C@H]1CO1.
What is the InChIKey of ethyl 3-[5-chloro-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]propanoate?
The InChIKey is VNBQXXWTWZTDRB-RISCZKNCSA-N. The full InChI is InChI=1S/C16H21ClO4/c1-3-19-16(18)7-4-12-8-13(17)5-6-15(12)11(2)20-9-14-10-21-14/h5-6,8,11,14H,3-4,7,9-10H2,1-2H3/t11-,14+/m1/s1.
What are the key properties of ethyl 3-[5-chloro-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]propanoate?
ethyl 3-[5-chloro-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]propanoate has a molecular weight of 312.79 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-chloro-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]propanoate is sourced from PubChem (CID 58572374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).