[(1S,3R)-2,2-dichloro-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]cyclopropyl]methyl (E)-3-phenylprop-2-enoate

C23H20Cl2O4 — CID 7897041

IUPAC[(1S,3R)-2,2-dichloro-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]cyclopropyl]methyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OC[C@@H]1[C@H](COC(=O)/C=C/c2ccccc2)C1(Cl)Cl
InChIInChI=1S/C23H20Cl2O4/c24-23(25)19(15-28-21(26)13-11-17-7-3-1-4-8-17)20(23)16-29-22(27)14-12-18-9-5-2-6-10-18/h1-14,19-20H,15-16H2/b13-11+,14-12+/t19-,20+
InChIKeyOPEOMUGBUBKGGU-RSEWVQGVSA-N
MW431.32 g/mol
LogP4.92
Rot. Bonds8

About [(1S,3R)-2,2-dichloro-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]cyclopropyl]methyl (E)-3-phenylprop-2-enoate

[(1S,3R)-2,2-dichloro-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]cyclopropyl]methyl (E)-3-phenylprop-2-enoate (PubChem CID 7897041) has the molecular formula C23H20Cl2O4 and a molecular weight of 431.32 g/mol. Its IUPAC name is [(1S,3R)-2,2-dichloro-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]cyclopropyl]methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1S,3R)-2,2-dichloro-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]cyclopropyl]methyl (E)-3-phenylprop-2-enoate
PubChem CID7897041
Molecular FormulaC23H20Cl2O4
Molecular Weight431.32 g/mol
Exact Mass430.07
IUPAC Name[(1S,3R)-2,2-dichloro-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]cyclopropyl]methyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OC[C@@H]1[C@H](COC(=O)/C=C/c2ccccc2)C1(Cl)Cl
InChIInChI=1S/C23H20Cl2O4/c24-23(25)19(15-28-21(26)13-11-17-7-3-1-4-8-17)20(23)16-29-22(27)14-12-18-9-5-2-6-10-18/h1-14,19-20H,15-16H2/b13-11+,14-12+/t19-,20+
InChIKeyOPEOMUGBUBKGGU-RSEWVQGVSA-N
XLogP4.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl 3-phenylprop-2-enoate
CID 91551203
2-(3-phenylprop-2-enoyloxy)acetic acid
CID 54392103
2-acetyloxyethyl 3-phenylprop-2-enoate
CID 137478335
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
amino 3-phenylprop-2-enoate
CID 67189797
3-phenylprop-2-enoyloxymethylphosphonic acid
CID 123586829
2-prop-2-enoyloxyethyl 3-phenylprop-2-enoate
CID 53424506
[9-(3-phenylprop-2-enoyloxymethyl)fluoren-9-yl]methyl 3-phenylprop-2-enoate
CID 66896982
oxan-2-ylmethyl 3-phenylprop-2-enoate
CID 73083639
3-[(E)-3-phenylprop-2-enoyl]oxypropylazanium
CID 58816851
[(2E,4E)-5-phenylpenta-2,4-dienyl] (E)-3-phenylprop-2-enoate
CID 53253335
[(2S)-2-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate
CID 138534410

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-2,2-dichloro-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]cyclopropyl]methyl (E)-3-phenylprop-2-enoate?
The IUPAC name of [(1S,3R)-2,2-dichloro-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]cyclopropyl]methyl (E)-3-phenylprop-2-enoate (CID 7897041) is [(1S,3R)-2,2-dichloro-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]cyclopropyl]methyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1S,3R)-2,2-dichloro-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]cyclopropyl]methyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(1S,3R)-2,2-dichloro-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]cyclopropyl]methyl (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)OC[C@@H]1[C@H](COC(=O)/C=C/c2ccccc2)C1(Cl)Cl.
What is the InChIKey of [(1S,3R)-2,2-dichloro-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]cyclopropyl]methyl (E)-3-phenylprop-2-enoate?
The InChIKey is OPEOMUGBUBKGGU-RSEWVQGVSA-N. The full InChI is InChI=1S/C23H20Cl2O4/c24-23(25)19(15-28-21(26)13-11-17-7-3-1-4-8-17)20(23)16-29-22(27)14-12-18-9-5-2-6-10-18/h1-14,19-20H,15-16H2/b13-11+,14-12+/t19-,20+.
What are the key properties of [(1S,3R)-2,2-dichloro-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]cyclopropyl]methyl (E)-3-phenylprop-2-enoate?
[(1S,3R)-2,2-dichloro-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]cyclopropyl]methyl (E)-3-phenylprop-2-enoate has a molecular weight of 431.32 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-2,2-dichloro-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]cyclopropyl]methyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 7897041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).