4-aminobenzonitrile;4-[6-(2-methylprop-2-enoxy)hexoxy]benzoic acid

C24H30N2O4 — CID 70363924

IUPAC4-aminobenzonitrile;4-[6-(2-methylprop-2-enoxy)hexoxy]benzoic acid
SMILESC=C(C)COCCCCCCOc1ccc(C(=O)O)cc1.N#Cc1ccc(N)cc1
InChIInChI=1S/C17H24O4.C7H6N2/c1-14(2)13-20-11-5-3-4-6-12-21-16-9-7-15(8-10-16)17(18)19;8-5-6-1-3-7(9)4-2-6/h7-10H,1,3-6,11-13H2,2H3,(H,18,19);1-4H,9H2
InChIKeyZWTWZOVMKMTFEK-UHFFFAOYSA-N
MW410.51 g/mol
LogP5.06
Rot. Bonds11

About 4-aminobenzonitrile;4-[6-(2-methylprop-2-enoxy)hexoxy]benzoic acid

4-aminobenzonitrile;4-[6-(2-methylprop-2-enoxy)hexoxy]benzoic acid (PubChem CID 70363924) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 4-aminobenzonitrile;4-[6-(2-methylprop-2-enoxy)hexoxy]benzoic acid.

Molecular Properties

Compound Name4-aminobenzonitrile;4-[6-(2-methylprop-2-enoxy)hexoxy]benzoic acid
PubChem CID70363924
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name4-aminobenzonitrile;4-[6-(2-methylprop-2-enoxy)hexoxy]benzoic acid
SMILESC=C(C)COCCCCCCOc1ccc(C(=O)O)cc1.N#Cc1ccc(N)cc1
InChIInChI=1S/C17H24O4.C7H6N2/c1-14(2)13-20-11-5-3-4-6-12-21-16-9-7-15(8-10-16)17(18)19;8-5-6-1-3-7(9)4-2-6/h7-10H,1,3-6,11-13H2,2H3,(H,18,19);1-4H,9H2
InChIKeyZWTWZOVMKMTFEK-UHFFFAOYSA-N
XLogP5.06
TPSA105.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxyaniline;4-[6-(2-methylprop-2-enoxy)hexoxy]benzoic acid
CID 70363882
4-fluoroaniline;4-[8-(2-methylprop-2-enoxy)octoxy]benzoic acid
CID 70364000
4-chloroaniline;4-[8-(2-methylprop-2-enoxy)octoxy]benzoic acid
CID 70363906
4-aminobenzonitrile;4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid
CID 70363951
N-[4-(4-cyanophenyl)phenyl]-4-[7-(2-methylprop-2-enoxy)heptoxy]benzamide
CID 70363990
4-[2-(4-aminophenoxy)ethoxy]benzoic acid
CID 82147710
ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
CID 145290925
5-[6-(4-aminophenoxy)hexoxy]benzene-1,3-dicarboxylic acid
CID 102321827
4-[10-[10-(10-bromodecoxy)decoxy]decoxy]benzoic acid
CID 86092221
4-aminobenzoic acid;4-(2-aminoethoxy)benzoic acid
CID 157214876
ethane;4-octoxybenzoic acid
CID 144740890
4-methoxyaniline;4-(5-prop-2-enoyloxypentoxy)benzoic acid
CID 70364014

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzonitrile;4-[6-(2-methylprop-2-enoxy)hexoxy]benzoic acid?
The IUPAC name of 4-aminobenzonitrile;4-[6-(2-methylprop-2-enoxy)hexoxy]benzoic acid (CID 70363924) is 4-aminobenzonitrile;4-[6-(2-methylprop-2-enoxy)hexoxy]benzoic acid.
What is the SMILES notation for 4-aminobenzonitrile;4-[6-(2-methylprop-2-enoxy)hexoxy]benzoic acid?
The canonical SMILES for 4-aminobenzonitrile;4-[6-(2-methylprop-2-enoxy)hexoxy]benzoic acid is C=C(C)COCCCCCCOc1ccc(C(=O)O)cc1.N#Cc1ccc(N)cc1.
What is the InChIKey of 4-aminobenzonitrile;4-[6-(2-methylprop-2-enoxy)hexoxy]benzoic acid?
The InChIKey is ZWTWZOVMKMTFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4.C7H6N2/c1-14(2)13-20-11-5-3-4-6-12-21-16-9-7-15(8-10-16)17(18)19;8-5-6-1-3-7(9)4-2-6/h7-10H,1,3-6,11-13H2,2H3,(H,18,19);1-4H,9H2.
What are the key properties of 4-aminobenzonitrile;4-[6-(2-methylprop-2-enoxy)hexoxy]benzoic acid?
4-aminobenzonitrile;4-[6-(2-methylprop-2-enoxy)hexoxy]benzoic acid has a molecular weight of 410.51 g/mol, XLogP of 5.06, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzonitrile;4-[6-(2-methylprop-2-enoxy)hexoxy]benzoic acid is sourced from PubChem (CID 70363924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).