4-aminobenzonitrile;4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid

C26H32N2O5 — CID 70363951

IUPAC4-aminobenzonitrile;4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid
SMILESC=C(C)C(=O)OCCCCCCCCOc1ccc(C(=O)O)cc1.N#Cc1ccc(N)cc1
InChIInChI=1S/C19H26O5.C7H6N2/c1-15(2)19(22)24-14-8-6-4-3-5-7-13-23-17-11-9-16(10-12-17)18(20)21;8-5-6-1-3-7(9)4-2-6/h9-12H,1,3-8,13-14H2,2H3,(H,20,21);1-4H,9H2
InChIKeyWYTCCWLTVQUFQB-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.36
Rot. Bonds12

About 4-aminobenzonitrile;4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid

4-aminobenzonitrile;4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid (PubChem CID 70363951) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is 4-aminobenzonitrile;4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid.

Molecular Properties

Compound Name4-aminobenzonitrile;4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid
PubChem CID70363951
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name4-aminobenzonitrile;4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid
SMILESC=C(C)C(=O)OCCCCCCCCOc1ccc(C(=O)O)cc1.N#Cc1ccc(N)cc1
InChIInChI=1S/C19H26O5.C7H6N2/c1-15(2)19(22)24-14-8-6-4-3-5-7-13-23-17-11-9-16(10-12-17)18(20)21;8-5-6-1-3-7(9)4-2-6/h9-12H,1,3-8,13-14H2,2H3,(H,20,21);1-4H,9H2
InChIKeyWYTCCWLTVQUFQB-UHFFFAOYSA-N
XLogP5.36
TPSA122.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-aminobenzonitrile;4-[6-(2-methylprop-2-enoxy)hexoxy]benzoic acid
CID 70363924
ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
CID 145290925
(4-cyanophenyl) 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 102381222
2-(4-cyanobenzoyl)oxy-5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxybenzoic acid
CID 90870909
benzoic acid;6-(4-phenylphenoxy)hexyl 2-methylprop-2-enoate
CID 162035072
4-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate
CID 58987347
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
2-[2-[2-[4-(4-cyanophenyl)phenoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 102215087
6-[4-[(E)-4-(4-cyanophenyl)-3-oxobut-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 157298758
6-[[4-(4-cyanophenyl)benzoyl]amino]hexyl 2-methylprop-2-enoate
CID 171768625
4-[2-(4-aminophenoxy)ethoxy]benzoic acid
CID 82147710
methyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 58785408

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzonitrile;4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid?
The IUPAC name of 4-aminobenzonitrile;4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid (CID 70363951) is 4-aminobenzonitrile;4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid.
What is the SMILES notation for 4-aminobenzonitrile;4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid?
The canonical SMILES for 4-aminobenzonitrile;4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid is C=C(C)C(=O)OCCCCCCCCOc1ccc(C(=O)O)cc1.N#Cc1ccc(N)cc1.
What is the InChIKey of 4-aminobenzonitrile;4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid?
The InChIKey is WYTCCWLTVQUFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O5.C7H6N2/c1-15(2)19(22)24-14-8-6-4-3-5-7-13-23-17-11-9-16(10-12-17)18(20)21;8-5-6-1-3-7(9)4-2-6/h9-12H,1,3-8,13-14H2,2H3,(H,20,21);1-4H,9H2.
What are the key properties of 4-aminobenzonitrile;4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid?
4-aminobenzonitrile;4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid has a molecular weight of 452.55 g/mol, XLogP of 5.36, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzonitrile;4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid is sourced from PubChem (CID 70363951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).