[4-[4-[(E)-3-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]-3-oxoprop-1-enyl]phenyl]phenyl]methyl 2-methylprop-2-enoate

C31H28O6 — CID 68642334

IUPAC[4-[4-[(E)-3-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]-3-oxoprop-1-enyl]phenyl]phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1ccc(OC(=O)/C=C/c2ccc(-c3ccc(COC(=O)C(=C)C)cc3)cc2)cc1
InChIInChI=1S/C31H28O6/c1-21(2)30(33)35-19-24-7-14-27(15-8-24)26-12-5-23(6-13-26)11-18-29(32)37-28-16-9-25(10-17-28)20-36-31(34)22(3)4/h5-18H,1,3,19-20H2,2,4H3/b18-11+
InChIKeyOPKOVISDNWKZLT-WOJGMQOQSA-N
MW496.56 g/mol
LogP6.21
Rot. Bonds10

About [4-[4-[(E)-3-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]-3-oxoprop-1-enyl]phenyl]phenyl]methyl 2-methylprop-2-enoate

[4-[4-[(E)-3-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]-3-oxoprop-1-enyl]phenyl]phenyl]methyl 2-methylprop-2-enoate (PubChem CID 68642334) has the molecular formula C31H28O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is [4-[4-[(E)-3-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]-3-oxoprop-1-enyl]phenyl]phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-[(E)-3-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]-3-oxoprop-1-enyl]phenyl]phenyl]methyl 2-methylprop-2-enoate
PubChem CID68642334
Molecular FormulaC31H28O6
Molecular Weight496.56 g/mol
Exact Mass496.19
IUPAC Name[4-[4-[(E)-3-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]-3-oxoprop-1-enyl]phenyl]phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1ccc(OC(=O)/C=C/c2ccc(-c3ccc(COC(=O)C(=C)C)cc3)cc2)cc1
InChIInChI=1S/C31H28O6/c1-21(2)30(33)35-19-24-7-14-27(15-8-24)26-12-5-23(6-13-26)11-18-29(32)37-28-16-9-25(10-17-28)20-36-31(34)22(3)4/h5-18H,1,3,19-20H2,2,4H3/b18-11+
InChIKeyOPKOVISDNWKZLT-WOJGMQOQSA-N
XLogP6.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxoprop-1-enyl]phenyl] 2-methylprop-2-enoate
CID 118657767
[4-[(E)-3-(4-aminophenyl)prop-2-enoyl]oxyphenyl] 2-methylprop-2-enoate
CID 58870921
[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 58471474
[6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methyl 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[6-(prop-2-enoyloxymethyl)naphthalen-2-yl]methyl prop-2-enoate;[4-[4-(prop-2-enoyloxymethyl)phenyl]phenyl]methyl prop-2-enoate
CID 161314193
(4-ethenylphenyl)methyl 2-methylprop-2-enoate
CID 14794067
[4-[4-[[(E)-3-phenylprop-2-enoyl]oxymethoxy]phenyl]phenoxy]methyl 2-methylprop-2-enoate
CID 20728904
6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 100959401
[4-(4-bromophenyl)phenyl]methyl 2-methylprop-2-enoate
CID 140797428
(4-phenylphenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7872590
[4-[3-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]prop-2-enoyloxy]phenyl] 2-methylprop-2-enoate
CID 123192484
[8-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]-2-(2-methylprop-2-enoyloxymethyl)octyl] 2-methylprop-2-enoate
CID 101395178
2-[4-[4-[2-[(E)-3-phenylprop-2-enoyl]oxyethoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 102003786

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(E)-3-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]-3-oxoprop-1-enyl]phenyl]phenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [4-[4-[(E)-3-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]-3-oxoprop-1-enyl]phenyl]phenyl]methyl 2-methylprop-2-enoate (CID 68642334) is [4-[4-[(E)-3-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]-3-oxoprop-1-enyl]phenyl]phenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-[(E)-3-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]-3-oxoprop-1-enyl]phenyl]phenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-[(E)-3-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]-3-oxoprop-1-enyl]phenyl]phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1ccc(OC(=O)/C=C/c2ccc(-c3ccc(COC(=O)C(=C)C)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[(E)-3-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]-3-oxoprop-1-enyl]phenyl]phenyl]methyl 2-methylprop-2-enoate?
The InChIKey is OPKOVISDNWKZLT-WOJGMQOQSA-N. The full InChI is InChI=1S/C31H28O6/c1-21(2)30(33)35-19-24-7-14-27(15-8-24)26-12-5-23(6-13-26)11-18-29(32)37-28-16-9-25(10-17-28)20-36-31(34)22(3)4/h5-18H,1,3,19-20H2,2,4H3/b18-11+.
What are the key properties of [4-[4-[(E)-3-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]-3-oxoprop-1-enyl]phenyl]phenyl]methyl 2-methylprop-2-enoate?
[4-[4-[(E)-3-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]-3-oxoprop-1-enyl]phenyl]phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 496.56 g/mol, XLogP of 6.21, 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-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]-3-oxoprop-1-enyl]phenyl]phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 68642334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).