[4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate

C21H14N2O4 — CID 101015731

IUPAC[4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate
SMILESN#Cc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(N)cc3)cc2)cc1
InChIInChI=1S/C21H14N2O4/c22-13-14-1-9-18(10-2-14)26-21(25)16-5-11-19(12-6-16)27-20(24)15-3-7-17(23)8-4-15/h1-12H,23H2
InChIKeyCDEAKUOSYCRNET-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.58
Rot. Bonds4

About [4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate

[4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate (PubChem CID 101015731) has the molecular formula C21H14N2O4 and a molecular weight of 358.35 g/mol. Its IUPAC name is [4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate.

Molecular Properties

Compound Name[4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate
PubChem CID101015731
Molecular FormulaC21H14N2O4
Molecular Weight358.35 g/mol
Exact Mass358.10
IUPAC Name[4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate
SMILESN#Cc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(N)cc3)cc2)cc1
InChIInChI=1S/C21H14N2O4/c22-13-14-1-9-18(10-2-14)26-21(25)16-5-11-19(12-6-16)27-20(24)15-3-7-17(23)8-4-15/h1-12H,23H2
InChIKeyCDEAKUOSYCRNET-UHFFFAOYSA-N
XLogP3.58
TPSA102.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-carbamoylphenyl) 4-cyanobenzoate
CID 8803287
(4-cyanophenyl) 4-bromobenzoate
CID 7741401
(4-bromophenyl) 4-cyanobenzoate
CID 2667092
4-[4-(4-aminophenoxy)carbonylbenzoyl]oxybenzoic acid
CID 163886316
(3,5-dimethylphenyl) 4-cyanobenzoate
CID 4812788
(4-cyanophenyl) 4-ethoxybenzoate;ethene;tungsten(2+)
CID 21138388
[4-[5-[4-(4-aminobenzoyl)oxyphenoxy]pentoxy]phenyl] 4-aminobenzoate
CID 144631711
(4-ethenylphenyl) 4-(4-cyanophenyl)benzoate
CID 134412865
[4-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate;4-(4-aminophenoxy)aniline;4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline
CID 167612006
[4-[1-(4-aminophenyl)ethenoxy]phenyl] 4-aminobenzoate
CID 158295997
(4-cyanophenyl) 4-(2-oxobut-3-enoxy)benzoate
CID 90898711
[4-(2-oxobut-3-enoxy)phenyl] 4-cyanobenzoate
CID 121338826

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate?
The IUPAC name of [4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate (CID 101015731) is [4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate.
What is the SMILES notation for [4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate?
The canonical SMILES for [4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate is N#Cc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(N)cc3)cc2)cc1.
What is the InChIKey of [4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate?
The InChIKey is CDEAKUOSYCRNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O4/c22-13-14-1-9-18(10-2-14)26-21(25)16-5-11-19(12-6-16)27-20(24)15-3-7-17(23)8-4-15/h1-12H,23H2.
What are the key properties of [4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate?
[4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate has a molecular weight of 358.35 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate is sourced from PubChem (CID 101015731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).