[4-[4-[3-oxo-3-(4-prop-2-enoyloxyphenoxy)propyl]cyclohexa-1,5-dien-1-yl]phenyl] 2-methylprop-2-enoate

C28H26O6 — CID 121338886

IUPAC[4-[4-[3-oxo-3-(4-prop-2-enoyloxyphenoxy)propyl]cyclohexa-1,5-dien-1-yl]phenyl] 2-methylprop-2-enoate
SMILESC=CC(=O)Oc1ccc(OC(=O)CCC2C=CC(c3ccc(OC(=O)C(=C)C)cc3)=CC2)cc1
InChIInChI=1S/C28H26O6/c1-4-26(29)32-23-14-16-24(17-15-23)33-27(30)18-7-20-5-8-21(9-6-20)22-10-12-25(13-11-22)34-28(31)19(2)3/h4-5,8-17,20H,1-2,6-7,18H2,3H3
InChIKeyWJBXXRRXNXPYCG-UHFFFAOYSA-N
MW458.51 g/mol
LogP5.60
Rot. Bonds9

About [4-[4-[3-oxo-3-(4-prop-2-enoyloxyphenoxy)propyl]cyclohexa-1,5-dien-1-yl]phenyl] 2-methylprop-2-enoate

[4-[4-[3-oxo-3-(4-prop-2-enoyloxyphenoxy)propyl]cyclohexa-1,5-dien-1-yl]phenyl] 2-methylprop-2-enoate (PubChem CID 121338886) has the molecular formula C28H26O6 and a molecular weight of 458.51 g/mol. Its IUPAC name is [4-[4-[3-oxo-3-(4-prop-2-enoyloxyphenoxy)propyl]cyclohexa-1,5-dien-1-yl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-[3-oxo-3-(4-prop-2-enoyloxyphenoxy)propyl]cyclohexa-1,5-dien-1-yl]phenyl] 2-methylprop-2-enoate
PubChem CID121338886
Molecular FormulaC28H26O6
Molecular Weight458.51 g/mol
Exact Mass458.17
IUPAC Name[4-[4-[3-oxo-3-(4-prop-2-enoyloxyphenoxy)propyl]cyclohexa-1,5-dien-1-yl]phenyl] 2-methylprop-2-enoate
SMILESC=CC(=O)Oc1ccc(OC(=O)CCC2C=CC(c3ccc(OC(=O)C(=C)C)cc3)=CC2)cc1
InChIInChI=1S/C28H26O6/c1-4-26(29)32-23-14-16-24(17-15-23)33-27(30)18-7-20-5-8-21(9-6-20)22-10-12-25(13-11-22)34-28(31)19(2)3/h4-5,8-17,20H,1-2,6-7,18H2,3H3
InChIKeyWJBXXRRXNXPYCG-UHFFFAOYSA-N
XLogP5.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.60
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-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 89212422
[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 118680413
[2-prop-2-enoyloxy-4-[4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 118680428
[4-[4-[2-[4-(4-prop-2-enoyloxyphenyl)phenyl]ethyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 155219900
[4-[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate
CID 126611178
[4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-prop-2-enoyloxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118975632
[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-methylprop-2-enoate
CID 118975493
[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
[4-[3-fluoro-4-[3-(3-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 118458206
[4-[2-[6-[2-(4-prop-2-enoyloxyphenyl)ethyl]naphthalen-2-yl]ethyl]phenyl] 2-methylprop-2-enoate
CID 89309007
phenyl 2-methylprop-2-enoate;phenyl prop-2-enoate
CID 20561455

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-oxo-3-(4-prop-2-enoyloxyphenoxy)propyl]cyclohexa-1,5-dien-1-yl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-[3-oxo-3-(4-prop-2-enoyloxyphenoxy)propyl]cyclohexa-1,5-dien-1-yl]phenyl] 2-methylprop-2-enoate (CID 121338886) is [4-[4-[3-oxo-3-(4-prop-2-enoyloxyphenoxy)propyl]cyclohexa-1,5-dien-1-yl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-[3-oxo-3-(4-prop-2-enoyloxyphenoxy)propyl]cyclohexa-1,5-dien-1-yl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-[3-oxo-3-(4-prop-2-enoyloxyphenoxy)propyl]cyclohexa-1,5-dien-1-yl]phenyl] 2-methylprop-2-enoate is C=CC(=O)Oc1ccc(OC(=O)CCC2C=CC(c3ccc(OC(=O)C(=C)C)cc3)=CC2)cc1.
What is the InChIKey of [4-[4-[3-oxo-3-(4-prop-2-enoyloxyphenoxy)propyl]cyclohexa-1,5-dien-1-yl]phenyl] 2-methylprop-2-enoate?
The InChIKey is WJBXXRRXNXPYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O6/c1-4-26(29)32-23-14-16-24(17-15-23)33-27(30)18-7-20-5-8-21(9-6-20)22-10-12-25(13-11-22)34-28(31)19(2)3/h4-5,8-17,20H,1-2,6-7,18H2,3H3.
What are the key properties of [4-[4-[3-oxo-3-(4-prop-2-enoyloxyphenoxy)propyl]cyclohexa-1,5-dien-1-yl]phenyl] 2-methylprop-2-enoate?
[4-[4-[3-oxo-3-(4-prop-2-enoyloxyphenoxy)propyl]cyclohexa-1,5-dien-1-yl]phenyl] 2-methylprop-2-enoate has a molecular weight of 458.51 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-oxo-3-(4-prop-2-enoyloxyphenoxy)propyl]cyclohexa-1,5-dien-1-yl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 121338886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).