methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]benzoate

C23H18N2O4 — CID 1034299

IUPACmethyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)COc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C23H18N2O4/c1-28-23(27)19-6-10-20(11-7-19)25-22(26)15-29-21-12-8-18(9-13-21)17-4-2-16(14-24)3-5-17/h2-13H,15H2,1H3,(H,25,26)
InChIKeyNJEDNKKYPKQZPN-UHFFFAOYSA-N
MW386.41 g/mol
LogP4.03
Rot. Bonds6

About methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]benzoate

methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]benzoate (PubChem CID 1034299) has the molecular formula C23H18N2O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]benzoate
PubChem CID1034299
Molecular FormulaC23H18N2O4
Molecular Weight386.41 g/mol
Exact Mass386.13
IUPAC Namemethyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)COc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C23H18N2O4/c1-28-23(27)19-6-10-20(11-7-19)25-22(26)15-29-21-12-8-18(9-13-21)17-4-2-16(14-24)3-5-17/h2-13H,15H2,1H3,(H,25,26)
InChIKeyNJEDNKKYPKQZPN-UHFFFAOYSA-N
XLogP4.03
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-cyanophenyl)-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 7966728
ethyl 4-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate
CID 34569577
N-(4-bromophenyl)-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 3473577
N-(4-cyanophenyl)-2-[4-(methylamino)phenoxy]acetamide
CID 61027849
N-(4-butylphenyl)-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 7671061
N-[4-[(2S)-butan-2-yl]phenyl]-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 7671033
methyl 4-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoate
CID 710358
N-(4-bromophenyl)-2-(4-cyanophenoxy)acetamide
CID 7818711
methyl 2-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]benzoate
CID 3469007
[2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592589
propan-2-yl 4-[[2-(4-methoxycarbonylphenoxy)acetyl]amino]benzoate
CID 7965181
2-[4-(cyanomethyl)phenoxy]-N-(4-cyanophenyl)acetamide
CID 43824284

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]benzoate (CID 1034299) is methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)COc2ccc(-c3ccc(C#N)cc3)cc2)cc1.
What is the InChIKey of methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]benzoate?
The InChIKey is NJEDNKKYPKQZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4/c1-28-23(27)19-6-10-20(11-7-19)25-22(26)15-29-21-12-8-18(9-13-21)17-4-2-16(14-24)3-5-17/h2-13H,15H2,1H3,(H,25,26).
What are the key properties of methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]benzoate?
methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]benzoate has a molecular weight of 386.41 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]benzoate is sourced from PubChem (CID 1034299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).