[2-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl] prop-2-enoate

C26H26O4 — CID 118403033

IUPAC[2-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1C(c1cc(C)c(O)c(C)c1)c1cc(C)c(O)c(C)c1
InChIInChI=1S/C26H26O4/c1-6-23(27)30-22-10-8-7-9-21(22)24(19-11-15(2)25(28)16(3)12-19)20-13-17(4)26(29)18(5)14-20/h6-14,24,28-29H,1H2,2-5H3
InChIKeyRJFOXHRITNAQPL-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.60
Rot. Bonds5

About [2-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl] prop-2-enoate

[2-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl] prop-2-enoate (PubChem CID 118403033) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is [2-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl] prop-2-enoate
PubChem CID118403033
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Name[2-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1C(c1cc(C)c(O)c(C)c1)c1cc(C)c(O)c(C)c1
InChIInChI=1S/C26H26O4/c1-6-23(27)30-22-10-8-7-9-21(22)24(19-11-15(2)25(28)16(3)12-19)20-13-17(4)26(29)18(5)14-20/h6-14,24,28-29H,1H2,2-5H3
InChIKeyRJFOXHRITNAQPL-UHFFFAOYSA-N
XLogP5.60
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-hydroxy-3,5-dimethylphenyl)-phenylmethyl]-2,6-dimethylphenyl] prop-2-enoate
CID 118402998
[4-[[4-[bis(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl]-(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]-2,6-dimethylphenyl] prop-2-enoate
CID 163521211
[4-[bis(2,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl] prop-2-enoate
CID 102112166
(4-butan-2-yl-2-methylphenyl) prop-2-enoate
CID 23528168
(2-methoxyphenyl) prop-2-enoate
CID 22987486
1-(2-acetyloxyphenyl)ethyl prop-2-enoate
CID 175062364
2-(2-hydroxyphenyl)phenol;[2-(2-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 160674288
4-[(4-hydroxy-2,5-dimethylphenyl)-(2-hydroxyphenyl)methyl]-2,5-dimethylphenol;4-[(4-hydroxy-3,5-dimethylphenyl)-(2-hydroxyphenyl)methyl]-2,6-dimethylphenol
CID 69478523
(3-benzoyl-2-hydroxyphenyl) prop-2-enoate
CID 21134250
CID 67461549
CID 67461549
(2-nitrooxyphenyl) prop-2-enoate
CID 142166891
(4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 70427728

Frequently Asked Questions

What is the IUPAC name of [2-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl] prop-2-enoate?
The IUPAC name of [2-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl] prop-2-enoate (CID 118403033) is [2-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl] prop-2-enoate.
What is the SMILES notation for [2-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl] prop-2-enoate?
The canonical SMILES for [2-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccccc1C(c1cc(C)c(O)c(C)c1)c1cc(C)c(O)c(C)c1.
What is the InChIKey of [2-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl] prop-2-enoate?
The InChIKey is RJFOXHRITNAQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O4/c1-6-23(27)30-22-10-8-7-9-21(22)24(19-11-15(2)25(28)16(3)12-19)20-13-17(4)26(29)18(5)14-20/h6-14,24,28-29H,1H2,2-5H3.
What are the key properties of [2-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl] prop-2-enoate?
[2-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl] prop-2-enoate has a molecular weight of 402.49 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl] prop-2-enoate is sourced from PubChem (CID 118403033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).