3-(4-bromophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]propanamide

C21H22BrNO6 — CID 142702302

IUPAC3-(4-bromophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]propanamide
SMILESC#CCOc1ccc(OCCNC(=O)C(O)COc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C21H22BrNO6/c1-3-11-28-19-9-8-17(13-20(19)26-2)27-12-10-23-21(25)18(24)14-29-16-6-4-15(22)5-7-16/h1,4-9,13,18,24H,10-12,14H2,2H3,(H,23,25)
InChIKeyWEIXGOJJFMJNHQ-UHFFFAOYSA-N
MW464.31 g/mol
LogP2.40
Rot. Bonds11

About 3-(4-bromophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]propanamide

3-(4-bromophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]propanamide (PubChem CID 142702302) has the molecular formula C21H22BrNO6 and a molecular weight of 464.31 g/mol. Its IUPAC name is 3-(4-bromophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]propanamide.

Molecular Properties

Compound Name3-(4-bromophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]propanamide
PubChem CID142702302
Molecular FormulaC21H22BrNO6
Molecular Weight464.31 g/mol
Exact Mass463.06
IUPAC Name3-(4-bromophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]propanamide
SMILESC#CCOc1ccc(OCCNC(=O)C(O)COc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C21H22BrNO6/c1-3-11-28-19-9-8-17(13-20(19)26-2)27-12-10-23-21(25)18(24)14-29-16-6-4-15(22)5-7-16/h1,4-9,13,18,24H,10-12,14H2,2H3,(H,23,25)
InChIKeyWEIXGOJJFMJNHQ-UHFFFAOYSA-N
XLogP2.40
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.31
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(4-bromophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromophenyl)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]acetamide
CID 142702319
3-(4-chlorophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 11750051
N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]-2-[(4-propylphenoxy)methyl]pent-4-ynamide
CID 142702384
N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]-2-(4-propylphenyl)-2-prop-2-ynoxyacetamide
CID 142702272
2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide
CID 23446801
(2S)-3-(4-ethylphenoxy)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 87258745
(2S)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-phenylmethoxypropanamide
CID 87258737
(2R)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-(4-methylphenoxy)-2-prop-2-ynoxypropanamide
CID 87258755
3-(4-fluorophenoxy)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 87258575
(2R)-4-(4-fluorophenyl)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 87258583
2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-oxoacetamide
CID 18412067
2-(4-chlorophenyl)-N-[2-(3-methoxy-4-phenylmethoxyphenoxy)ethyl]-2-prop-2-ynoxyacetamide
CID 142702303

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]propanamide?
The IUPAC name of 3-(4-bromophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]propanamide (CID 142702302) is 3-(4-bromophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]propanamide.
What is the SMILES notation for 3-(4-bromophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]propanamide?
The canonical SMILES for 3-(4-bromophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]propanamide is C#CCOc1ccc(OCCNC(=O)C(O)COc2ccc(Br)cc2)cc1OC.
What is the InChIKey of 3-(4-bromophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]propanamide?
The InChIKey is WEIXGOJJFMJNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO6/c1-3-11-28-19-9-8-17(13-20(19)26-2)27-12-10-23-21(25)18(24)14-29-16-6-4-15(22)5-7-16/h1,4-9,13,18,24H,10-12,14H2,2H3,(H,23,25).
What are the key properties of 3-(4-bromophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]propanamide?
3-(4-bromophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]propanamide has a molecular weight of 464.31 g/mol, XLogP of 2.40, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]propanamide is sourced from PubChem (CID 142702302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).