methyl 2-[[2-[6-[4-(2-bromoethoxy)phenoxy]-3-pyridinyl]acetyl]amino]benzoate

C23H21BrN2O5 — CID 20602799

IUPACmethyl 2-[[2-[6-[4-(2-bromoethoxy)phenoxy]-3-pyridinyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cc1ccc(Oc2ccc(OCCBr)cc2)nc1
InChIInChI=1S/C23H21BrN2O5/c1-29-23(28)19-4-2-3-5-20(19)26-21(27)14-16-6-11-22(25-15-16)31-18-9-7-17(8-10-18)30-13-12-24/h2-11,15H,12-14H2,1H3,(H,26,27)
InChIKeyPOJMRNQVIWESID-UHFFFAOYSA-N
MW485.33 g/mol
LogP4.62
Rot. Bonds9

About methyl 2-[[2-[6-[4-(2-bromoethoxy)phenoxy]-3-pyridinyl]acetyl]amino]benzoate

methyl 2-[[2-[6-[4-(2-bromoethoxy)phenoxy]-3-pyridinyl]acetyl]amino]benzoate (PubChem CID 20602799) has the molecular formula C23H21BrN2O5 and a molecular weight of 485.33 g/mol. Its IUPAC name is methyl 2-[[2-[6-[4-(2-bromoethoxy)phenoxy]-3-pyridinyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[6-[4-(2-bromoethoxy)phenoxy]-3-pyridinyl]acetyl]amino]benzoate
PubChem CID20602799
Molecular FormulaC23H21BrN2O5
Molecular Weight485.33 g/mol
Exact Mass484.06
IUPAC Namemethyl 2-[[2-[6-[4-(2-bromoethoxy)phenoxy]-3-pyridinyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cc1ccc(Oc2ccc(OCCBr)cc2)nc1
InChIInChI=1S/C23H21BrN2O5/c1-29-23(28)19-4-2-3-5-20(19)26-21(27)14-16-6-11-22(25-15-16)31-18-9-7-17(8-10-18)30-13-12-24/h2-11,15H,12-14H2,1H3,(H,26,27)
InChIKeyPOJMRNQVIWESID-UHFFFAOYSA-N
XLogP4.62
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.33
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-[6-[4-(2-phenylethoxy)phenoxy]-3-pyridinyl]acetyl]amino]benzoate
CID 20602818
methyl 2-[[2-[6-[6-[2-(4-fluorophenyl)ethoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoate
CID 20602823
methyl 2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoate
CID 20602820
methyl 2-[[2-[6-[6-[(4-chlorophenyl)methoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoate
CID 20602830
2-[[2-[6-(4-phenylmethoxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 22484910
methyl 2-[[2-[6-[6-[(E)-but-2-enoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoate
CID 20602840
methyl 5-chloro-2-[[2-[6-(4-phenylmethoxyphenoxy)-3-pyridinyl]acetyl]amino]benzoate
CID 20602808
2-[[2-[6-[4-[(4-cyanophenyl)methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 148775591
2-[[2-[6-[4-(2-methoxyethoxy)phenoxy]-3-pyridinyl]acetyl]amino]-5-methylbenzoic acid
CID 20602135
methyl 2-[3-(4-ethylphenoxy)propanoylamino]benzoate
CID 108795775
2-[[2-[6-(4-cyclopentyloxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602350
2-[[2-[6-(4-pentan-3-ylsulfonylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602078

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[6-[4-(2-bromoethoxy)phenoxy]-3-pyridinyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[6-[4-(2-bromoethoxy)phenoxy]-3-pyridinyl]acetyl]amino]benzoate (CID 20602799) is methyl 2-[[2-[6-[4-(2-bromoethoxy)phenoxy]-3-pyridinyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[6-[4-(2-bromoethoxy)phenoxy]-3-pyridinyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[6-[4-(2-bromoethoxy)phenoxy]-3-pyridinyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)Cc1ccc(Oc2ccc(OCCBr)cc2)nc1.
What is the InChIKey of methyl 2-[[2-[6-[4-(2-bromoethoxy)phenoxy]-3-pyridinyl]acetyl]amino]benzoate?
The InChIKey is POJMRNQVIWESID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O5/c1-29-23(28)19-4-2-3-5-20(19)26-21(27)14-16-6-11-22(25-15-16)31-18-9-7-17(8-10-18)30-13-12-24/h2-11,15H,12-14H2,1H3,(H,26,27).
What are the key properties of methyl 2-[[2-[6-[4-(2-bromoethoxy)phenoxy]-3-pyridinyl]acetyl]amino]benzoate?
methyl 2-[[2-[6-[4-(2-bromoethoxy)phenoxy]-3-pyridinyl]acetyl]amino]benzoate has a molecular weight of 485.33 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[6-[4-(2-bromoethoxy)phenoxy]-3-pyridinyl]acetyl]amino]benzoate is sourced from PubChem (CID 20602799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).