2-(4-bromophenyl)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]acetamide

C20H20BrNO5 — CID 142702319

IUPAC2-(4-bromophenyl)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]acetamide
SMILESC#CCOc1ccc(OCCNC(=O)C(O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C20H20BrNO5/c1-3-11-27-17-9-8-16(13-18(17)25-2)26-12-10-22-20(24)19(23)14-4-6-15(21)7-5-14/h1,4-9,13,19,23H,10-12H2,2H3,(H,22,24)
InChIKeyACGOFLPXBDVIJX-UHFFFAOYSA-N
MW434.29 g/mol
LogP2.70
Rot. Bonds9

About 2-(4-bromophenyl)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]acetamide

2-(4-bromophenyl)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]acetamide (PubChem CID 142702319) has the molecular formula C20H20BrNO5 and a molecular weight of 434.29 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]acetamide
PubChem CID142702319
Molecular FormulaC20H20BrNO5
Molecular Weight434.29 g/mol
Exact Mass433.05
IUPAC Name2-(4-bromophenyl)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]acetamide
SMILESC#CCOc1ccc(OCCNC(=O)C(O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C20H20BrNO5/c1-3-11-27-17-9-8-16(13-18(17)25-2)26-12-10-22-20(24)19(23)14-4-6-15(21)7-5-14/h1,4-9,13,19,23H,10-12H2,2H3,(H,22,24)
InChIKeyACGOFLPXBDVIJX-UHFFFAOYSA-N
XLogP2.70
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]acetamide?
The IUPAC name of 2-(4-bromophenyl)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]acetamide (CID 142702319) is 2-(4-bromophenyl)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]acetamide.
What is the SMILES notation for 2-(4-bromophenyl)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]acetamide?
The canonical SMILES for 2-(4-bromophenyl)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]acetamide is C#CCOc1ccc(OCCNC(=O)C(O)c2ccc(Br)cc2)cc1OC.
What is the InChIKey of 2-(4-bromophenyl)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]acetamide?
The InChIKey is ACGOFLPXBDVIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO5/c1-3-11-27-17-9-8-16(13-18(17)25-2)26-12-10-22-20(24)19(23)14-4-6-15(21)7-5-14/h1,4-9,13,19,23H,10-12H2,2H3,(H,22,24).
What are the key properties of 2-(4-bromophenyl)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]acetamide?
2-(4-bromophenyl)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]acetamide has a molecular weight of 434.29 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]acetamide is sourced from PubChem (CID 142702319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).