methyl 2-[3-[[2-(4-bromophenyl)-2-cyclopentylacetyl]amino]-2-methylphenoxy]acetate

C23H26BrNO4 — CID 121426891

IUPACmethyl 2-[3-[[2-(4-bromophenyl)-2-cyclopentylacetyl]amino]-2-methylphenoxy]acetate
SMILESCOC(=O)COc1cccc(NC(=O)C(c2ccc(Br)cc2)C2CCCC2)c1C
InChIInChI=1S/C23H26BrNO4/c1-15-19(8-5-9-20(15)29-14-21(26)28-2)25-23(27)22(16-6-3-4-7-16)17-10-12-18(24)13-11-17/h5,8-13,16,22H,3-4,6-7,14H2,1-2H3,(H,25,27)
InChIKeyHEYQOQZAUVUIQS-UHFFFAOYSA-N
MW460.37 g/mol
LogP5.22
Rot. Bonds7

About methyl 2-[3-[[2-(4-bromophenyl)-2-cyclopentylacetyl]amino]-2-methylphenoxy]acetate

methyl 2-[3-[[2-(4-bromophenyl)-2-cyclopentylacetyl]amino]-2-methylphenoxy]acetate (PubChem CID 121426891) has the molecular formula C23H26BrNO4 and a molecular weight of 460.37 g/mol. Its IUPAC name is methyl 2-[3-[[2-(4-bromophenyl)-2-cyclopentylacetyl]amino]-2-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[2-(4-bromophenyl)-2-cyclopentylacetyl]amino]-2-methylphenoxy]acetate
PubChem CID121426891
Molecular FormulaC23H26BrNO4
Molecular Weight460.37 g/mol
Exact Mass459.10
IUPAC Namemethyl 2-[3-[[2-(4-bromophenyl)-2-cyclopentylacetyl]amino]-2-methylphenoxy]acetate
SMILESCOC(=O)COc1cccc(NC(=O)C(c2ccc(Br)cc2)C2CCCC2)c1C
InChIInChI=1S/C23H26BrNO4/c1-15-19(8-5-9-20(15)29-14-21(26)28-2)25-23(27)22(16-6-3-4-7-16)17-10-12-18(24)13-11-17/h5,8-13,16,22H,3-4,6-7,14H2,1-2H3,(H,25,27)
InChIKeyHEYQOQZAUVUIQS-UHFFFAOYSA-N
XLogP5.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.37
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[3-[[2-(4-bromophenyl)-2-cyclobutylacetyl]amino]-2-methylphenyl]butanoate
CID 121426952
3-[3-[[2-(4-bromophenyl)-2-cyclohexylacetyl]amino]-2-methylphenyl]propanoic acid
CID 141494081
ethyl (2S)-2-(4-bromophenyl)-2-cyclopentylacetate
CID 124638237
3-[3-[[(2R)-2-cyclopentyl-2-[4-(2-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
CID 121417152
3-[3-[[(2R)-2-cyclopentyl-2-[4-(6-methyl-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
CID 121417304
3-[3-[[2-cyclopentyl-2-[4-(5-ethoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]-3-cyclopropylpropanoic acid
CID 121426862
3-[3-[[(2R)-2-cyclopentyl-2-[4-(5-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
CID 121417074
methyl 2-(2-methyl-3-propan-2-ylphenoxy)acetate
CID 143093079
3-[3-[[2-cyclopentyl-2-[4-(6-oxo-1H-pyridin-3-yl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
CID 145102005
methyl 2-(3-amino-2-methylphenoxy)acetate
CID 43437919
2-amino-N-[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]-2-(oxan-4-yl)acetamide
CID 120791678
tert-butyl 3-[3-[[2-cyclopentyl-2-[4-[(5-methyl-2-oxo-1-pyridinyl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoate
CID 58136511

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[2-(4-bromophenyl)-2-cyclopentylacetyl]amino]-2-methylphenoxy]acetate?
The IUPAC name of methyl 2-[3-[[2-(4-bromophenyl)-2-cyclopentylacetyl]amino]-2-methylphenoxy]acetate (CID 121426891) is methyl 2-[3-[[2-(4-bromophenyl)-2-cyclopentylacetyl]amino]-2-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[3-[[2-(4-bromophenyl)-2-cyclopentylacetyl]amino]-2-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[3-[[2-(4-bromophenyl)-2-cyclopentylacetyl]amino]-2-methylphenoxy]acetate is COC(=O)COc1cccc(NC(=O)C(c2ccc(Br)cc2)C2CCCC2)c1C.
What is the InChIKey of methyl 2-[3-[[2-(4-bromophenyl)-2-cyclopentylacetyl]amino]-2-methylphenoxy]acetate?
The InChIKey is HEYQOQZAUVUIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrNO4/c1-15-19(8-5-9-20(15)29-14-21(26)28-2)25-23(27)22(16-6-3-4-7-16)17-10-12-18(24)13-11-17/h5,8-13,16,22H,3-4,6-7,14H2,1-2H3,(H,25,27).
What are the key properties of methyl 2-[3-[[2-(4-bromophenyl)-2-cyclopentylacetyl]amino]-2-methylphenoxy]acetate?
methyl 2-[3-[[2-(4-bromophenyl)-2-cyclopentylacetyl]amino]-2-methylphenoxy]acetate has a molecular weight of 460.37 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[2-(4-bromophenyl)-2-cyclopentylacetyl]amino]-2-methylphenoxy]acetate is sourced from PubChem (CID 121426891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).