2-[4-(2-bromoethoxy)phenyl]-N-(4-fluorophenyl)-N-[2-(3-phenylmethoxyphenyl)ethyl]acetamide

C31H29BrFNO3 — CID 20616513

IUPAC2-[4-(2-bromoethoxy)phenyl]-N-(4-fluorophenyl)-N-[2-(3-phenylmethoxyphenyl)ethyl]acetamide
SMILESO=C(Cc1ccc(OCCBr)cc1)N(CCc1cccc(OCc2ccccc2)c1)c1ccc(F)cc1
InChIInChI=1S/C31H29BrFNO3/c32-18-20-36-29-15-9-25(10-16-29)22-31(35)34(28-13-11-27(33)12-14-28)19-17-24-7-4-8-30(21-24)37-23-26-5-2-1-3-6-26/h1-16,21H,17-20,22-23H2
InChIKeyFUXQODXINCIGQK-UHFFFAOYSA-N
MW562.48 g/mol
LogP7.00
Rot. Bonds12

About 2-[4-(2-bromoethoxy)phenyl]-N-(4-fluorophenyl)-N-[2-(3-phenylmethoxyphenyl)ethyl]acetamide

2-[4-(2-bromoethoxy)phenyl]-N-(4-fluorophenyl)-N-[2-(3-phenylmethoxyphenyl)ethyl]acetamide (PubChem CID 20616513) has the molecular formula C31H29BrFNO3 and a molecular weight of 562.48 g/mol. Its IUPAC name is 2-[4-(2-bromoethoxy)phenyl]-N-(4-fluorophenyl)-N-[2-(3-phenylmethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(2-bromoethoxy)phenyl]-N-(4-fluorophenyl)-N-[2-(3-phenylmethoxyphenyl)ethyl]acetamide
PubChem CID20616513
Molecular FormulaC31H29BrFNO3
Molecular Weight562.48 g/mol
Exact Mass561.13
IUPAC Name2-[4-(2-bromoethoxy)phenyl]-N-(4-fluorophenyl)-N-[2-(3-phenylmethoxyphenyl)ethyl]acetamide
SMILESO=C(Cc1ccc(OCCBr)cc1)N(CCc1cccc(OCc2ccccc2)c1)c1ccc(F)cc1
InChIInChI=1S/C31H29BrFNO3/c32-18-20-36-29-15-9-25(10-16-29)22-31(35)34(28-13-11-27(33)12-14-28)19-17-24-7-4-8-30(21-24)37-23-26-5-2-1-3-6-26/h1-16,21H,17-20,22-23H2
InChIKeyFUXQODXINCIGQK-UHFFFAOYSA-N
XLogP7.00
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.48
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,2-bis(4-fluorophenyl)-N-[2-(2-phenylmethoxyphenyl)ethyl]acetamide
CID 23440757
1-(2-bromoethoxy)-3-phenylmethoxybenzene
CID 23294563
1-(2-bromoethyl)-3-[3-(4-fluorophenoxy)propoxy]benzene
CID 19755708
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methoxy]benzamide
CID 56572846
1-fluoro-4-[(3-phenylmethoxyphenoxy)methyl]benzene
CID 57107453
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 24526169
2-(4-phenylmethoxy-N-[4-[(3-phenylmethoxyphenyl)methoxy]benzoyl]anilino)acetic acid
CID 66912772
N,N-dimethyl-2-(4-phenylmethoxyphenyl)acetamide;ethane
CID 143396477
4-[2-[3-[(4-fluorophenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 20986012
N-[3-(4-fluorophenoxy)propyl]-N-methyl-2-phenylmethoxypyridine-4-carboxamide
CID 60567032
1-fluoro-4-(phenoxymethyl)benzene
CID 957495
N-ethyl-N-(4-fluorophenyl)-2-(3-methoxyphenyl)acetamide
CID 60592511

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromoethoxy)phenyl]-N-(4-fluorophenyl)-N-[2-(3-phenylmethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[4-(2-bromoethoxy)phenyl]-N-(4-fluorophenyl)-N-[2-(3-phenylmethoxyphenyl)ethyl]acetamide (CID 20616513) is 2-[4-(2-bromoethoxy)phenyl]-N-(4-fluorophenyl)-N-[2-(3-phenylmethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-(2-bromoethoxy)phenyl]-N-(4-fluorophenyl)-N-[2-(3-phenylmethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-(2-bromoethoxy)phenyl]-N-(4-fluorophenyl)-N-[2-(3-phenylmethoxyphenyl)ethyl]acetamide is O=C(Cc1ccc(OCCBr)cc1)N(CCc1cccc(OCc2ccccc2)c1)c1ccc(F)cc1.
What is the InChIKey of 2-[4-(2-bromoethoxy)phenyl]-N-(4-fluorophenyl)-N-[2-(3-phenylmethoxyphenyl)ethyl]acetamide?
The InChIKey is FUXQODXINCIGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrFNO3/c32-18-20-36-29-15-9-25(10-16-29)22-31(35)34(28-13-11-27(33)12-14-28)19-17-24-7-4-8-30(21-24)37-23-26-5-2-1-3-6-26/h1-16,21H,17-20,22-23H2.
What are the key properties of 2-[4-(2-bromoethoxy)phenyl]-N-(4-fluorophenyl)-N-[2-(3-phenylmethoxyphenyl)ethyl]acetamide?
2-[4-(2-bromoethoxy)phenyl]-N-(4-fluorophenyl)-N-[2-(3-phenylmethoxyphenyl)ethyl]acetamide has a molecular weight of 562.48 g/mol, XLogP of 7.00, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromoethoxy)phenyl]-N-(4-fluorophenyl)-N-[2-(3-phenylmethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 20616513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).