2-[1-(2-hydroxy-3,5-dimethylphenyl)ethyl]-4,6-dimethylphenol;[2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenyl] prop-2-enoate

C38H44O5 — CID 54023618

IUPAC2-[1-(2-hydroxy-3,5-dimethylphenyl)ethyl]-4,6-dimethylphenol;[2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c(C)cc(C)cc1Cc1cc(C)cc(C)c1O.Cc1cc(C)c(O)c(C(C)c2cc(C)cc(C)c2O)c1
InChIInChI=1S/C20H22O3.C18H22O2/c1-6-18(21)23-20-15(5)8-13(3)10-17(20)11-16-9-12(2)7-14(4)19(16)22;1-10-6-12(3)17(19)15(8-10)14(5)16-9-11(2)7-13(4)18(16)20/h6-10,22H,1,11H2,2-5H3;6-9,14,19-20H,1-5H3
InChIKeyLAPZRYKOXZBFQN-UHFFFAOYSA-N
MW580.77 g/mol
LogP8.79
Rot. Bonds6

About 2-[1-(2-hydroxy-3,5-dimethylphenyl)ethyl]-4,6-dimethylphenol;[2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenyl] prop-2-enoate

2-[1-(2-hydroxy-3,5-dimethylphenyl)ethyl]-4,6-dimethylphenol;[2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenyl] prop-2-enoate (PubChem CID 54023618) has the molecular formula C38H44O5 and a molecular weight of 580.77 g/mol. Its IUPAC name is 2-[1-(2-hydroxy-3,5-dimethylphenyl)ethyl]-4,6-dimethylphenol;[2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenyl] prop-2-enoate.

Molecular Properties

Compound Name2-[1-(2-hydroxy-3,5-dimethylphenyl)ethyl]-4,6-dimethylphenol;[2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenyl] prop-2-enoate
PubChem CID54023618
Molecular FormulaC38H44O5
Molecular Weight580.77 g/mol
Exact Mass580.32
IUPAC Name2-[1-(2-hydroxy-3,5-dimethylphenyl)ethyl]-4,6-dimethylphenol;[2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c(C)cc(C)cc1Cc1cc(C)cc(C)c1O.Cc1cc(C)c(O)c(C(C)c2cc(C)cc(C)c2O)c1
InChIInChI=1S/C20H22O3.C18H22O2/c1-6-18(21)23-20-15(5)8-13(3)10-17(20)11-16-9-12(2)7-14(4)19(16)22;1-10-6-12(3)17(19)15(8-10)14(5)16-9-11(2)7-13(4)18(16)20/h6-10,22H,1,11H2,2-5H3;6-9,14,19-20H,1-5H3
InChIKeyLAPZRYKOXZBFQN-UHFFFAOYSA-N
XLogP8.79
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.77
LogP ≤ 58.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxy-3,5-dimethylphenyl)ethyl]-4,6-dimethylphenol;[2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenyl] prop-2-enoate?
The IUPAC name of 2-[1-(2-hydroxy-3,5-dimethylphenyl)ethyl]-4,6-dimethylphenol;[2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenyl] prop-2-enoate (CID 54023618) is 2-[1-(2-hydroxy-3,5-dimethylphenyl)ethyl]-4,6-dimethylphenol;[2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenyl] prop-2-enoate.
What is the SMILES notation for 2-[1-(2-hydroxy-3,5-dimethylphenyl)ethyl]-4,6-dimethylphenol;[2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenyl] prop-2-enoate?
The canonical SMILES for 2-[1-(2-hydroxy-3,5-dimethylphenyl)ethyl]-4,6-dimethylphenol;[2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenyl] prop-2-enoate is C=CC(=O)Oc1c(C)cc(C)cc1Cc1cc(C)cc(C)c1O.Cc1cc(C)c(O)c(C(C)c2cc(C)cc(C)c2O)c1.
What is the InChIKey of 2-[1-(2-hydroxy-3,5-dimethylphenyl)ethyl]-4,6-dimethylphenol;[2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenyl] prop-2-enoate?
The InChIKey is LAPZRYKOXZBFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3.C18H22O2/c1-6-18(21)23-20-15(5)8-13(3)10-17(20)11-16-9-12(2)7-14(4)19(16)22;1-10-6-12(3)17(19)15(8-10)14(5)16-9-11(2)7-13(4)18(16)20/h6-10,22H,1,11H2,2-5H3;6-9,14,19-20H,1-5H3.
What are the key properties of 2-[1-(2-hydroxy-3,5-dimethylphenyl)ethyl]-4,6-dimethylphenol;[2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenyl] prop-2-enoate?
2-[1-(2-hydroxy-3,5-dimethylphenyl)ethyl]-4,6-dimethylphenol;[2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenyl] prop-2-enoate has a molecular weight of 580.77 g/mol, XLogP of 8.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxy-3,5-dimethylphenyl)ethyl]-4,6-dimethylphenol;[2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenyl] prop-2-enoate is sourced from PubChem (CID 54023618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).