[5-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-4-methylphenyl] prop-2-enoate;methanol;prop-2-enal

C27H28O6 — CID 144772103

IUPAC[5-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-4-methylphenyl] prop-2-enoate;methanol;prop-2-enal
SMILESC=CC(=O)Oc1cc(-c2ccc(O)cc2)c(C)cc1-c1ccc(OC)cc1.C=CC=O.CO
InChIInChI=1S/C23H20O4.C3H4O.CH4O/c1-4-23(25)27-22-14-20(16-5-9-18(24)10-6-16)15(2)13-21(22)17-7-11-19(26-3)12-8-17;1-2-3-4;1-2/h4-14,24H,1H2,2-3H3;2-3H,1H2;2H,1H3
InChIKeyWHYFXTOTAYVAIB-UHFFFAOYSA-N
MW448.52 g/mol
LogP5.11
Rot. Bonds6

About [5-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-4-methylphenyl] prop-2-enoate;methanol;prop-2-enal

[5-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-4-methylphenyl] prop-2-enoate;methanol;prop-2-enal (PubChem CID 144772103) has the molecular formula C27H28O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is [5-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-4-methylphenyl] prop-2-enoate;methanol;prop-2-enal.

Molecular Properties

Compound Name[5-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-4-methylphenyl] prop-2-enoate;methanol;prop-2-enal
PubChem CID144772103
Molecular FormulaC27H28O6
Molecular Weight448.52 g/mol
Exact Mass448.19
IUPAC Name[5-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-4-methylphenyl] prop-2-enoate;methanol;prop-2-enal
SMILESC=CC(=O)Oc1cc(-c2ccc(O)cc2)c(C)cc1-c1ccc(OC)cc1.C=CC=O.CO
InChIInChI=1S/C23H20O4.C3H4O.CH4O/c1-4-23(25)27-22-14-20(16-5-9-18(24)10-6-16)15(2)13-21(22)17-7-11-19(26-3)12-8-17;1-2-3-4;1-2/h4-14,24H,1H2,2-3H3;2-3H,1H2;2H,1H3
InChIKeyWHYFXTOTAYVAIB-UHFFFAOYSA-N
XLogP5.11
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[5-methoxy-4-(4-methoxyphenyl)-2-(2-methylprop-1-enoxy)phenyl]phenyl] prop-2-enoate;propanal;prop-2-enal
CID 144736972
[4-methoxy-2-(4-methoxyphenyl)-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl] prop-2-enoate
CID 144772005
ethane;[4-[3-methoxy-4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal
CID 144772034
[4-[2-[(E)-but-2-enoxy]-4-(4-methoxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal
CID 144736942
[4-[2,5-dimethyl-4-(4-prop-2-enoyloxyphenyl)phenyl]phenoxy]carbonyloxymethyl prop-2-enoate
CID 146177632
(4-hydroxyphenyl) prop-2-enoate;methoxymethane
CID 67882332
4-[4-[2,5-dimethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenoxy]carbonyloxybutyl prop-2-enoate
CID 135130105
[5-hydroxy-2-(4-methoxyphenyl)phenyl] acetate
CID 164597980
[4-[2-[2-methyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605386
bis(1-methoxy-4-methylbenzene);2-methylbuta-1,3-diene;prop-2-enal
CID 172594922
[4-(4-methylphenyl)-3-prop-2-enoyloxyphenyl] 2-methylprop-2-enoate
CID 141316940
[4-(4-hydroxyphenyl)phenyl] prop-2-enoate;2-methylprop-2-enoic acid
CID 161387897

Frequently Asked Questions

What is the IUPAC name of [5-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-4-methylphenyl] prop-2-enoate;methanol;prop-2-enal?
The IUPAC name of [5-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-4-methylphenyl] prop-2-enoate;methanol;prop-2-enal (CID 144772103) is [5-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-4-methylphenyl] prop-2-enoate;methanol;prop-2-enal.
What is the SMILES notation for [5-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-4-methylphenyl] prop-2-enoate;methanol;prop-2-enal?
The canonical SMILES for [5-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-4-methylphenyl] prop-2-enoate;methanol;prop-2-enal is C=CC(=O)Oc1cc(-c2ccc(O)cc2)c(C)cc1-c1ccc(OC)cc1.C=CC=O.CO.
What is the InChIKey of [5-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-4-methylphenyl] prop-2-enoate;methanol;prop-2-enal?
The InChIKey is WHYFXTOTAYVAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O4.C3H4O.CH4O/c1-4-23(25)27-22-14-20(16-5-9-18(24)10-6-16)15(2)13-21(22)17-7-11-19(26-3)12-8-17;1-2-3-4;1-2/h4-14,24H,1H2,2-3H3;2-3H,1H2;2H,1H3.
What are the key properties of [5-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-4-methylphenyl] prop-2-enoate;methanol;prop-2-enal?
[5-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-4-methylphenyl] prop-2-enoate;methanol;prop-2-enal has a molecular weight of 448.52 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-4-methylphenyl] prop-2-enoate;methanol;prop-2-enal is sourced from PubChem (CID 144772103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).