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

C27H32O6 — CID 24821962

IUPAC[3-ethoxy-4-[2-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(=C)C)cc2OCC)c(OCC)c1
InChIInChI=1S/C27H32O6/c1-9-30-23-15-19(32-25(28)17(3)4)11-13-21(23)27(7,8)22-14-12-20(16-24(22)31-10-2)33-26(29)18(5)6/h11-16H,3,5,9-10H2,1-2,4,6-8H3
InChIKeyTVZWUZWKRGDRGM-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.77
Rot. Bonds10

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

[3-ethoxy-4-[2-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate (PubChem CID 24821962) has the molecular formula C27H32O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is [3-ethoxy-4-[2-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-ethoxy-4-[2-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
PubChem CID24821962
Molecular FormulaC27H32O6
Molecular Weight452.55 g/mol
Exact Mass452.22
IUPAC Name[3-ethoxy-4-[2-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(=C)C)cc2OCC)c(OCC)c1
InChIInChI=1S/C27H32O6/c1-9-30-23-15-19(32-25(28)17(3)4)11-13-21(23)27(7,8)22-14-12-20(16-24(22)31-10-2)33-26(29)18(5)6/h11-16H,3,5,9-10H2,1-2,4,6-8H3
InChIKeyTVZWUZWKRGDRGM-UHFFFAOYSA-N
XLogP5.77
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.77
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-[2-[4-(2-methylprop-2-enoyloxy)-2-propoxyphenyl]propan-2-yl]-3-propoxyphenyl] 2-methylprop-2-enoate
CID 70366856
2-ethoxy-4-(2-methylprop-2-enoyloxy)benzoic acid;hydrochloride
CID 69497171
(4-ethoxyphenyl) 2-methylprop-2-enoate
CID 54374861
[4-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-3-fluorophenyl] 2,2-dimethylpropanoate
CID 170069741
4-ethenoxy-1-[2-(4-ethenoxy-2-ethoxyphenyl)propan-2-yl]-2-ethoxybenzene
CID 67789753
[4-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl] 2,2-dimethylpropanoate
CID 170106179
[4-(2-methylprop-2-enoyloxy)-3-propanoylphenyl] 2-methylprop-2-enoate
CID 169258545
[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
[6-(2-methylprop-2-enoxy)naphthalen-2-yl] 2-methylprop-2-enoate
CID 123278935
[4-[1-[2,3-diethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-1-phenylethyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate
CID 158869616

Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-4-[2-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [3-ethoxy-4-[2-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate (CID 24821962) is [3-ethoxy-4-[2-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-ethoxy-4-[2-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-ethoxy-4-[2-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(=C)C)cc2OCC)c(OCC)c1.
What is the InChIKey of [3-ethoxy-4-[2-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate?
The InChIKey is TVZWUZWKRGDRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O6/c1-9-30-23-15-19(32-25(28)17(3)4)11-13-21(23)27(7,8)22-14-12-20(16-24(22)31-10-2)33-26(29)18(5)6/h11-16H,3,5,9-10H2,1-2,4,6-8H3.
What are the key properties of [3-ethoxy-4-[2-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate?
[3-ethoxy-4-[2-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate has a molecular weight of 452.55 g/mol, XLogP of 5.77, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-4-[2-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 24821962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).