[4-[4-[[(E)-3-phenylprop-2-enoyl]oxymethoxy]phenyl]phenoxy]methyl 2-methylprop-2-enoate

C27H24O6 — CID 20728904

IUPAC[4-[4-[[(E)-3-phenylprop-2-enoyl]oxymethoxy]phenyl]phenoxy]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCOc1ccc(-c2ccc(OCOC(=O)/C=C/c3ccccc3)cc2)cc1
InChIInChI=1S/C27H24O6/c1-20(2)27(29)33-19-31-25-15-11-23(12-16-25)22-9-13-24(14-10-22)30-18-32-26(28)17-8-21-6-4-3-5-7-21/h3-17H,1,18-19H2,2H3/b17-8+
InChIKeyYTMKNAACDJTXFI-CAOOACKPSA-N
MW444.48 g/mol
LogP5.40
Rot. Bonds10

About [4-[4-[[(E)-3-phenylprop-2-enoyl]oxymethoxy]phenyl]phenoxy]methyl 2-methylprop-2-enoate

[4-[4-[[(E)-3-phenylprop-2-enoyl]oxymethoxy]phenyl]phenoxy]methyl 2-methylprop-2-enoate (PubChem CID 20728904) has the molecular formula C27H24O6 and a molecular weight of 444.48 g/mol. Its IUPAC name is [4-[4-[[(E)-3-phenylprop-2-enoyl]oxymethoxy]phenyl]phenoxy]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-[[(E)-3-phenylprop-2-enoyl]oxymethoxy]phenyl]phenoxy]methyl 2-methylprop-2-enoate
PubChem CID20728904
Molecular FormulaC27H24O6
Molecular Weight444.48 g/mol
Exact Mass444.16
IUPAC Name[4-[4-[[(E)-3-phenylprop-2-enoyl]oxymethoxy]phenyl]phenoxy]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCOc1ccc(-c2ccc(OCOC(=O)/C=C/c3ccccc3)cc2)cc1
InChIInChI=1S/C27H24O6/c1-20(2)27(29)33-19-31-25-15-11-23(12-16-25)22-9-13-24(14-10-22)30-18-32-26(28)17-8-21-6-4-3-5-7-21/h3-17H,1,18-19H2,2H3/b17-8+
InChIKeyYTMKNAACDJTXFI-CAOOACKPSA-N
XLogP5.40
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[4-[9-[(E)-3-phenylprop-2-enoyl]oxynonoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101433036
6-[4-[4-[8-[(E)-3-phenylprop-2-enoyl]oxyoctoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101433035
2-[4-[4-[2-[(E)-3-phenylprop-2-enoyl]oxyethoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 102003786
[4-[(Z)-3-[4-[(Z)-3-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxycyclohexyl]oxy-3-oxoprop-1-enyl]phenoxy]methyl 2-methylprop-2-enoate
CID 59360215
ethane;methane;phenoxymethyl 2-methylprop-2-enoate
CID 161278326
ethane;[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]phenoxy]methyl 2-methylprop-2-enoate
CID 157092996
2-(3-phenylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;styrene
CID 175223098
6-[4-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 170647391
(4-nitrophenoxy)methyl (E)-3-phenylprop-2-enoate
CID 175471707
[4-[4-[(E)-3-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]-3-oxoprop-1-enyl]phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 68642334
4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate
CID 102145573
[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 101373256

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(E)-3-phenylprop-2-enoyl]oxymethoxy]phenyl]phenoxy]methyl 2-methylprop-2-enoate?
The IUPAC name of [4-[4-[[(E)-3-phenylprop-2-enoyl]oxymethoxy]phenyl]phenoxy]methyl 2-methylprop-2-enoate (CID 20728904) is [4-[4-[[(E)-3-phenylprop-2-enoyl]oxymethoxy]phenyl]phenoxy]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-[[(E)-3-phenylprop-2-enoyl]oxymethoxy]phenyl]phenoxy]methyl 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-[[(E)-3-phenylprop-2-enoyl]oxymethoxy]phenyl]phenoxy]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCOc1ccc(-c2ccc(OCOC(=O)/C=C/c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[4-[[(E)-3-phenylprop-2-enoyl]oxymethoxy]phenyl]phenoxy]methyl 2-methylprop-2-enoate?
The InChIKey is YTMKNAACDJTXFI-CAOOACKPSA-N. The full InChI is InChI=1S/C27H24O6/c1-20(2)27(29)33-19-31-25-15-11-23(12-16-25)22-9-13-24(14-10-22)30-18-32-26(28)17-8-21-6-4-3-5-7-21/h3-17H,1,18-19H2,2H3/b17-8+.
What are the key properties of [4-[4-[[(E)-3-phenylprop-2-enoyl]oxymethoxy]phenyl]phenoxy]methyl 2-methylprop-2-enoate?
[4-[4-[[(E)-3-phenylprop-2-enoyl]oxymethoxy]phenyl]phenoxy]methyl 2-methylprop-2-enoate has a molecular weight of 444.48 g/mol, XLogP of 5.40, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[(E)-3-phenylprop-2-enoyl]oxymethoxy]phenyl]phenoxy]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 20728904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).