methyl (Z)-4-hydroperoxy-4-methoxy-2,4-diphenylbut-2-enoate

C18H18O5 — CID 15063123

IUPACmethyl (Z)-4-hydroperoxy-4-methoxy-2,4-diphenylbut-2-enoate
SMILESCOC(=O)/C(=C\C(OC)(OO)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18O5/c1-21-17(19)16(14-9-5-3-6-10-14)13-18(22-2,23-20)15-11-7-4-8-12-15/h3-13,20H,1-2H3/b16-13-
InChIKeyKQMICPGMESFIHX-SSZFMOIBSA-N
MW314.34 g/mol
LogP3.23
Rot. Bonds6

About methyl (Z)-4-hydroperoxy-4-methoxy-2,4-diphenylbut-2-enoate

methyl (Z)-4-hydroperoxy-4-methoxy-2,4-diphenylbut-2-enoate (PubChem CID 15063123) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is methyl (Z)-4-hydroperoxy-4-methoxy-2,4-diphenylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-hydroperoxy-4-methoxy-2,4-diphenylbut-2-enoate
PubChem CID15063123
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Namemethyl (Z)-4-hydroperoxy-4-methoxy-2,4-diphenylbut-2-enoate
SMILESCOC(=O)/C(=C\C(OC)(OO)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18O5/c1-21-17(19)16(14-9-5-3-6-10-14)13-18(22-2,23-20)15-11-7-4-8-12-15/h3-13,20H,1-2H3/b16-13-
InChIKeyKQMICPGMESFIHX-SSZFMOIBSA-N
XLogP3.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-fluoro-2-phenylprop-2-enoate
CID 10607451
methyl (2E)-2-phenylpenta-2,4-dienoate
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methyl 2-phenylpenta-2,4-dienoate
CID 73023142
methyl (2E)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-phenylhexa-2,5-dienoate
CID 132570844
methyl (E)-3-(4-bromophenyl)-2-phenylprop-2-enoate
CID 102281008
methyl (E)-2,5-diphenylpent-2-enoate
CID 24795397
methyl 2-phenyl-3-thiophen-2-ylprop-2-enoate
CID 2764285
methyl (E)-3-(2-cyanophenyl)-2-phenylprop-2-enoate
CID 102379772
methyl (Z)-2-phenyloct-2-enoate
CID 13480315
methyl (E)-2-phenyloct-2-enoate
CID 13480316
(E)-3-[5-[(E)-3-methoxy-3-oxo-2-phenylprop-1-enyl]furan-2-yl]-2-phenylprop-2-enoic acid
CID 5386472
methyl (E)-3-hydroxy-2-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 19020460

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-hydroperoxy-4-methoxy-2,4-diphenylbut-2-enoate?
The IUPAC name of methyl (Z)-4-hydroperoxy-4-methoxy-2,4-diphenylbut-2-enoate (CID 15063123) is methyl (Z)-4-hydroperoxy-4-methoxy-2,4-diphenylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-hydroperoxy-4-methoxy-2,4-diphenylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-hydroperoxy-4-methoxy-2,4-diphenylbut-2-enoate is COC(=O)/C(=C\C(OC)(OO)c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (Z)-4-hydroperoxy-4-methoxy-2,4-diphenylbut-2-enoate?
The InChIKey is KQMICPGMESFIHX-SSZFMOIBSA-N. The full InChI is InChI=1S/C18H18O5/c1-21-17(19)16(14-9-5-3-6-10-14)13-18(22-2,23-20)15-11-7-4-8-12-15/h3-13,20H,1-2H3/b16-13-.
What are the key properties of methyl (Z)-4-hydroperoxy-4-methoxy-2,4-diphenylbut-2-enoate?
methyl (Z)-4-hydroperoxy-4-methoxy-2,4-diphenylbut-2-enoate has a molecular weight of 314.34 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-hydroperoxy-4-methoxy-2,4-diphenylbut-2-enoate is sourced from PubChem (CID 15063123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).