[4-[2-[2-methyl-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl]ethyl]phenyl] 2-methylprop-2-enoate

C30H30O4 — CID 89309005

IUPAC[4-[2-[2-methyl-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl]ethyl]phenyl] 2-methylprop-2-enoate
SMILESC=CC(=O)Oc1ccc(CCc2ccc(CCc3ccc(OC(=O)C(=C)C)cc3)c(C)c2)cc1
InChIInChI=1S/C30H30O4/c1-5-29(31)33-27-16-10-23(11-17-27)6-7-25-9-15-26(22(4)20-25)14-8-24-12-18-28(19-13-24)34-30(32)21(2)3/h5,9-13,15-20H,1-2,6-8,14H2,3-4H3
InChIKeyVRLUTSXBQIRFDZ-UHFFFAOYSA-N
MW454.57 g/mol
LogP6.14
Rot. Bonds10

About [4-[2-[2-methyl-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl]ethyl]phenyl] 2-methylprop-2-enoate

[4-[2-[2-methyl-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl]ethyl]phenyl] 2-methylprop-2-enoate (PubChem CID 89309005) has the molecular formula C30H30O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is [4-[2-[2-methyl-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl]ethyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[2-[2-methyl-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl]ethyl]phenyl] 2-methylprop-2-enoate
PubChem CID89309005
Molecular FormulaC30H30O4
Molecular Weight454.57 g/mol
Exact Mass454.21
IUPAC Name[4-[2-[2-methyl-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl]ethyl]phenyl] 2-methylprop-2-enoate
SMILESC=CC(=O)Oc1ccc(CCc2ccc(CCc3ccc(OC(=O)C(=C)C)cc3)c(C)c2)cc1
InChIInChI=1S/C30H30O4/c1-5-29(31)33-27-16-10-23(11-17-27)6-7-25-9-15-26(22(4)20-25)14-8-24-12-18-28(19-13-24)34-30(32)21(2)3/h5,9-13,15-20H,1-2,6-8,14H2,3-4H3
InChIKeyVRLUTSXBQIRFDZ-UHFFFAOYSA-N
XLogP6.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-[3-methyl-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl]ethyl]phenyl] prop-2-enoate
CID 121370026
[4-[2-[6-[2-(4-prop-2-enoyloxyphenyl)ethyl]naphthalen-2-yl]ethyl]phenyl] 2-methylprop-2-enoate
CID 89309007
[4-[4-[2-[4-(4-prop-2-enoyloxyphenyl)phenyl]ethyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 155219900
[4-[2-[6-[2-(4-prop-2-enoyloxyphenyl)ethyl]naphthalen-2-yl]ethyl]phenyl] prop-2-enoate
CID 121370037
[4-[2-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethyl]naphthalen-1-yl]ethyl]phenyl] 2-methylprop-2-enoate
CID 121370036
[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
[4-[2-[3,5-di(prop-2-enoyloxy)phenyl]ethyl]phenyl] prop-2-enoate
CID 126633239
[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
phenyl 2-methylprop-2-enoate;phenyl prop-2-enoate
CID 20561455

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-methyl-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl]ethyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[2-[2-methyl-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl]ethyl]phenyl] 2-methylprop-2-enoate (CID 89309005) is [4-[2-[2-methyl-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl]ethyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[2-[2-methyl-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl]ethyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[2-[2-methyl-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl]ethyl]phenyl] 2-methylprop-2-enoate is C=CC(=O)Oc1ccc(CCc2ccc(CCc3ccc(OC(=O)C(=C)C)cc3)c(C)c2)cc1.
What is the InChIKey of [4-[2-[2-methyl-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl]ethyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is VRLUTSXBQIRFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O4/c1-5-29(31)33-27-16-10-23(11-17-27)6-7-25-9-15-26(22(4)20-25)14-8-24-12-18-28(19-13-24)34-30(32)21(2)3/h5,9-13,15-20H,1-2,6-8,14H2,3-4H3.
What are the key properties of [4-[2-[2-methyl-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl]ethyl]phenyl] 2-methylprop-2-enoate?
[4-[2-[2-methyl-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl]ethyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 454.57 g/mol, XLogP of 6.14, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-methyl-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl]ethyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 89309005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).