[4-[2-[4-(2-methylprop-2-enoyloxy)-2-propoxyphenyl]propan-2-yl]-3-propoxyphenyl] 2-methylprop-2-enoate

C29H36O6 — CID 70366856

IUPAC[4-[2-[4-(2-methylprop-2-enoyloxy)-2-propoxyphenyl]propan-2-yl]-3-propoxyphenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(=C)C)cc2OCCC)c(OCCC)c1
InChIInChI=1S/C29H36O6/c1-9-15-32-25-17-21(34-27(30)19(3)4)11-13-23(25)29(7,8)24-14-12-22(35-28(31)20(5)6)18-26(24)33-16-10-2/h11-14,17-18H,3,5,9-10,15-16H2,1-2,4,6-8H3
InChIKeyQYDHVYPPPLOEDF-UHFFFAOYSA-N
MW480.60 g/mol
LogP6.55
Rot. Bonds12

About [4-[2-[4-(2-methylprop-2-enoyloxy)-2-propoxyphenyl]propan-2-yl]-3-propoxyphenyl] 2-methylprop-2-enoate

[4-[2-[4-(2-methylprop-2-enoyloxy)-2-propoxyphenyl]propan-2-yl]-3-propoxyphenyl] 2-methylprop-2-enoate (PubChem CID 70366856) has the molecular formula C29H36O6 and a molecular weight of 480.60 g/mol. Its IUPAC name is [4-[2-[4-(2-methylprop-2-enoyloxy)-2-propoxyphenyl]propan-2-yl]-3-propoxyphenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[2-[4-(2-methylprop-2-enoyloxy)-2-propoxyphenyl]propan-2-yl]-3-propoxyphenyl] 2-methylprop-2-enoate
PubChem CID70366856
Molecular FormulaC29H36O6
Molecular Weight480.60 g/mol
Exact Mass480.25
IUPAC Name[4-[2-[4-(2-methylprop-2-enoyloxy)-2-propoxyphenyl]propan-2-yl]-3-propoxyphenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(=C)C)cc2OCCC)c(OCCC)c1
InChIInChI=1S/C29H36O6/c1-9-15-32-25-17-21(34-27(30)19(3)4)11-13-23(25)29(7,8)24-14-12-22(35-28(31)20(5)6)18-26(24)33-16-10-2/h11-14,17-18H,3,5,9-10,15-16H2,1-2,4,6-8H3
InChIKeyQYDHVYPPPLOEDF-UHFFFAOYSA-N
XLogP6.55
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.60
LogP ≤ 56.55
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

[3-ethoxy-4-[2-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 24821962
[3-bromo-4-[4-[2-bromo-4-(2-methylprop-2-enoyloxy)phenoxy]butoxy]phenyl] 2-methylprop-2-enoate
CID 20548978
2-ethoxy-4-(2-methylprop-2-enoyloxy)benzoic acid;hydrochloride
CID 69497171
[4-[2-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl] 2-methylprop-2-enoate
CID 134370010
(4-ethoxyphenyl) 2-methylprop-2-enoate
CID 54374861
[4-(2-methylprop-2-enoyloxy)-3-propanoylphenyl] 2-methylprop-2-enoate
CID 169258545
[4-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-3-fluorophenyl] 2,2-dimethylpropanoate
CID 170069741
[3-hydroxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate
CID 90250869
4-(2-methylprop-2-enoyloxy)-2-prop-2-enoxybenzoic acid
CID 70445010
[3-acetyl-4-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 169258569
[4-butoxy-2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate
CID 121336175
[6-(2-methylprop-2-enoxy)naphthalen-2-yl] 2-methylprop-2-enoate
CID 123278935

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(2-methylprop-2-enoyloxy)-2-propoxyphenyl]propan-2-yl]-3-propoxyphenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[2-[4-(2-methylprop-2-enoyloxy)-2-propoxyphenyl]propan-2-yl]-3-propoxyphenyl] 2-methylprop-2-enoate (CID 70366856) is [4-[2-[4-(2-methylprop-2-enoyloxy)-2-propoxyphenyl]propan-2-yl]-3-propoxyphenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[2-[4-(2-methylprop-2-enoyloxy)-2-propoxyphenyl]propan-2-yl]-3-propoxyphenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[2-[4-(2-methylprop-2-enoyloxy)-2-propoxyphenyl]propan-2-yl]-3-propoxyphenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(=C)C)cc2OCCC)c(OCCC)c1.
What is the InChIKey of [4-[2-[4-(2-methylprop-2-enoyloxy)-2-propoxyphenyl]propan-2-yl]-3-propoxyphenyl] 2-methylprop-2-enoate?
The InChIKey is QYDHVYPPPLOEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O6/c1-9-15-32-25-17-21(34-27(30)19(3)4)11-13-23(25)29(7,8)24-14-12-22(35-28(31)20(5)6)18-26(24)33-16-10-2/h11-14,17-18H,3,5,9-10,15-16H2,1-2,4,6-8H3.
What are the key properties of [4-[2-[4-(2-methylprop-2-enoyloxy)-2-propoxyphenyl]propan-2-yl]-3-propoxyphenyl] 2-methylprop-2-enoate?
[4-[2-[4-(2-methylprop-2-enoyloxy)-2-propoxyphenyl]propan-2-yl]-3-propoxyphenyl] 2-methylprop-2-enoate has a molecular weight of 480.60 g/mol, XLogP of 6.55, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(2-methylprop-2-enoyloxy)-2-propoxyphenyl]propan-2-yl]-3-propoxyphenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 70366856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).