[4-[4-[3-[4-(2-oxobut-3-enoxy)phenyl]propanoyloxy]phenyl]phenyl]methyl 2-methylprop-2-enoate

C30H28O6 — CID 58370813

IUPAC[4-[4-[3-[4-(2-oxobut-3-enoxy)phenyl]propanoyloxy]phenyl]phenyl]methyl 2-methylprop-2-enoate
SMILESC=CC(=O)COc1ccc(CCC(=O)Oc2ccc(-c3ccc(COC(=O)C(=C)C)cc3)cc2)cc1
InChIInChI=1S/C30H28O6/c1-4-26(31)20-34-27-14-7-22(8-15-27)9-18-29(32)36-28-16-12-25(13-17-28)24-10-5-23(6-11-24)19-35-30(33)21(2)3/h4-8,10-17H,1-2,9,18-20H2,3H3
InChIKeyYICJLXPINZIBMQ-UHFFFAOYSA-N
MW484.55 g/mol
LogP5.64
Rot. Bonds12

About [4-[4-[3-[4-(2-oxobut-3-enoxy)phenyl]propanoyloxy]phenyl]phenyl]methyl 2-methylprop-2-enoate

[4-[4-[3-[4-(2-oxobut-3-enoxy)phenyl]propanoyloxy]phenyl]phenyl]methyl 2-methylprop-2-enoate (PubChem CID 58370813) has the molecular formula C30H28O6 and a molecular weight of 484.55 g/mol. Its IUPAC name is [4-[4-[3-[4-(2-oxobut-3-enoxy)phenyl]propanoyloxy]phenyl]phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-[3-[4-(2-oxobut-3-enoxy)phenyl]propanoyloxy]phenyl]phenyl]methyl 2-methylprop-2-enoate
PubChem CID58370813
Molecular FormulaC30H28O6
Molecular Weight484.55 g/mol
Exact Mass484.19
IUPAC Name[4-[4-[3-[4-(2-oxobut-3-enoxy)phenyl]propanoyloxy]phenyl]phenyl]methyl 2-methylprop-2-enoate
SMILESC=CC(=O)COc1ccc(CCC(=O)Oc2ccc(-c3ccc(COC(=O)C(=C)C)cc3)cc2)cc1
InChIInChI=1S/C30H28O6/c1-4-26(31)20-34-27-14-7-22(8-15-27)9-18-29(32)36-28-16-12-25(13-17-28)24-10-5-23(6-11-24)19-35-30(33)21(2)3/h4-8,10-17H,1-2,9,18-20H2,3H3
InChIKeyYICJLXPINZIBMQ-UHFFFAOYSA-N
XLogP5.64
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 55.64
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-[3-[4-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]phenyl]propanoyloxy]phenoxy]methyl 2-methylprop-2-enoate;[4-[3-[4-[4-(3-methyl-2-oxobut-3-enyl)phenyl]phenyl]propanoyloxy]phenyl]methyl 2-methylprop-2-enoate;[4-[3-[4-[4-(2-oxobut-3-enoxy)phenyl]phenyl]propanoyloxy]phenyl]methyl 2-methylprop-2-enoate;[4-(prop-2-enoyloxymethoxy)phenyl] 3-[4-[4-(2-oxobut-3-enoxy)phenyl]phenyl]propanoate;[4-(prop-2-enoyloxymethyl)phenyl] 3-[4-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]phenyl]propanoate;[4-(prop-2-enoyloxymethyl)phenyl] 3-[4-[4-(3-methyl-2-oxobut-3-enyl)phenyl]phenyl]propanoate;[4-(prop-2-enoyloxymethyl)phenyl] 3-[4-[4-(2-oxobut-3-enyl)phenyl]phenyl]propanoate
CID 162010272
[2-prop-2-enoyloxy-4-[4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 118680428
[4-[4-[[4-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]methoxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 155628430
[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 58471474
[4-[4-[[4-(4-prop-2-enoyloxyphenyl)phenoxy]methyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 155219776
[4-[4-[[4-(4-prop-2-enoyloxyphenyl)phenyl]methoxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 155628388
[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-[[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]phenyl] 2-methylprop-2-enoate
CID 155241279
[4-[4-[3-oxo-3-[4-(2-prop-1-enoxyethyl)phenoxy]propyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 150651802
[2-[2,2-bis(hydroxymethyl)butoxy]-5-[4-[3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxopropyl]phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 139442836
[4-[4-[2-[4-(4-prop-2-enoyloxyphenyl)phenyl]ethyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 155219900
[4-[4-[(E)-3-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]-3-oxoprop-1-enyl]phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 68642334

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-[4-(2-oxobut-3-enoxy)phenyl]propanoyloxy]phenyl]phenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [4-[4-[3-[4-(2-oxobut-3-enoxy)phenyl]propanoyloxy]phenyl]phenyl]methyl 2-methylprop-2-enoate (CID 58370813) is [4-[4-[3-[4-(2-oxobut-3-enoxy)phenyl]propanoyloxy]phenyl]phenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-[3-[4-(2-oxobut-3-enoxy)phenyl]propanoyloxy]phenyl]phenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-[3-[4-(2-oxobut-3-enoxy)phenyl]propanoyloxy]phenyl]phenyl]methyl 2-methylprop-2-enoate is C=CC(=O)COc1ccc(CCC(=O)Oc2ccc(-c3ccc(COC(=O)C(=C)C)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[3-[4-(2-oxobut-3-enoxy)phenyl]propanoyloxy]phenyl]phenyl]methyl 2-methylprop-2-enoate?
The InChIKey is YICJLXPINZIBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O6/c1-4-26(31)20-34-27-14-7-22(8-15-27)9-18-29(32)36-28-16-12-25(13-17-28)24-10-5-23(6-11-24)19-35-30(33)21(2)3/h4-8,10-17H,1-2,9,18-20H2,3H3.
What are the key properties of [4-[4-[3-[4-(2-oxobut-3-enoxy)phenyl]propanoyloxy]phenyl]phenyl]methyl 2-methylprop-2-enoate?
[4-[4-[3-[4-(2-oxobut-3-enoxy)phenyl]propanoyloxy]phenyl]phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 484.55 g/mol, XLogP of 5.64, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-[4-(2-oxobut-3-enoxy)phenyl]propanoyloxy]phenyl]phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 58370813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).