2-(2-hydroxyethoxy)-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylacetamide

C29H33NO5 — CID 167110073

IUPAC2-(2-hydroxyethoxy)-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylacetamide
SMILESCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)COCCO)cc1)c1ccccc1
InChIInChI=1S/C29H33NO5/c1-3-27(22-7-5-4-6-8-22)29(23-9-13-25(32)14-10-23)24-11-15-26(16-12-24)35-19-17-30(2)28(33)21-34-20-18-31/h4-16,31-32H,3,17-21H2,1-2H3/b29-27-
InChIKeyXEYHYCQSMZSQIF-OHYPFYFLSA-N
MW475.59 g/mol
LogP4.61
Rot. Bonds12

About 2-(2-hydroxyethoxy)-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylacetamide

2-(2-hydroxyethoxy)-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylacetamide (PubChem CID 167110073) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylacetamide
PubChem CID167110073
Molecular FormulaC29H33NO5
Molecular Weight475.59 g/mol
Exact Mass475.24
IUPAC Name2-(2-hydroxyethoxy)-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylacetamide
SMILESCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)COCCO)cc1)c1ccccc1
InChIInChI=1S/C29H33NO5/c1-3-27(22-7-5-4-6-8-22)29(23-9-13-25(32)14-10-23)24-11-15-26(16-12-24)35-19-17-30(2)28(33)21-34-20-18-31/h4-16,31-32H,3,17-21H2,1-2H3/b29-27-
InChIKeyXEYHYCQSMZSQIF-OHYPFYFLSA-N
XLogP4.61
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

ethane;N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylpropanamide
CID 143870405
N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-N-methylpropanamide
CID 166643688
butyl N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate
CID 143870398
3-[2-[2-[2-[2-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
CID 134174442
N-amino-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]carbamoyl iodide
CID 167109919
4-[1-[4-[2-[2-aminooxyethyl(methyl)amino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 90864910
4-[(Z)-1-[4-[6-(dimethylamino)hexoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 70452870
benzyl N-[2-[4-[(E)-1-[4-[hydroxy(phenylmethoxy)phosphoryl]oxyphenyl]-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate;benzyl N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate
CID 157226231
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-phenylmethoxyphenyl)but-1-enyl]phenol
CID 70684715
bis(3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol);hydrochloride
CID 174812460
4-[(Z)-1-[4-(2-chloroethoxy)phenyl]-2-phenylbut-1-enyl]phenol
CID 6372844
N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylformamide
CID 57485486

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylacetamide?
The IUPAC name of 2-(2-hydroxyethoxy)-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylacetamide (CID 167110073) is 2-(2-hydroxyethoxy)-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylacetamide.
What is the SMILES notation for 2-(2-hydroxyethoxy)-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylacetamide?
The canonical SMILES for 2-(2-hydroxyethoxy)-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylacetamide is CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)COCCO)cc1)c1ccccc1.
What is the InChIKey of 2-(2-hydroxyethoxy)-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylacetamide?
The InChIKey is XEYHYCQSMZSQIF-OHYPFYFLSA-N. The full InChI is InChI=1S/C29H33NO5/c1-3-27(22-7-5-4-6-8-22)29(23-9-13-25(32)14-10-23)24-11-15-26(16-12-24)35-19-17-30(2)28(33)21-34-20-18-31/h4-16,31-32H,3,17-21H2,1-2H3/b29-27-.
What are the key properties of 2-(2-hydroxyethoxy)-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylacetamide?
2-(2-hydroxyethoxy)-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylacetamide has a molecular weight of 475.59 g/mol, XLogP of 4.61, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylacetamide is sourced from PubChem (CID 167110073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).