N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide

C28H33NO5 — CID 134249294

IUPACN-[2-(3,4-dihydroxyphenyl)ethyl]-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
SMILESCc1cc(OCC(=O)NCCc2ccc(O)c(O)c2)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C28H33NO5/c1-17(2)23-13-21(6-7-25(23)30)14-24-18(3)11-22(12-19(24)4)34-16-28(33)29-10-9-20-5-8-26(31)27(32)15-20/h5-8,11-13,15,17,30-32H,9-10,14,16H2,1-4H3,(H,29,33)
InChIKeyXULORFUJXJLPCI-UHFFFAOYSA-N
MW463.57 g/mol
LogP4.87
Rot. Bonds9

About N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide

N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide (PubChem CID 134249294) has the molecular formula C28H33NO5 and a molecular weight of 463.57 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)ethyl]-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
PubChem CID134249294
Molecular FormulaC28H33NO5
Molecular Weight463.57 g/mol
Exact Mass463.24
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
SMILESCc1cc(OCC(=O)NCCc2ccc(O)c(O)c2)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C28H33NO5/c1-17(2)23-13-21(6-7-25(23)30)14-24-18(3)11-22(12-19(24)4)34-16-28(33)29-10-9-20-5-8-26(31)27(32)15-20/h5-8,11-13,15,17,30-32H,9-10,14,16H2,1-4H3,(H,29,33)
InChIKeyXULORFUJXJLPCI-UHFFFAOYSA-N
XLogP4.87
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide (CID 134249294) is N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide is Cc1cc(OCC(=O)NCCc2ccc(O)c(O)c2)cc(C)c1Cc1ccc(O)c(C(C)C)c1.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide?
The InChIKey is XULORFUJXJLPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO5/c1-17(2)23-13-21(6-7-25(23)30)14-24-18(3)11-22(12-19(24)4)34-16-28(33)29-10-9-20-5-8-26(31)27(32)15-20/h5-8,11-13,15,17,30-32H,9-10,14,16H2,1-4H3,(H,29,33).
What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide?
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide has a molecular weight of 463.57 g/mol, XLogP of 4.87, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide is sourced from PubChem (CID 134249294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).