4-chloroaniline;4-[8-(2-methylprop-2-enoxy)octoxy]benzoic acid

C25H34ClNO4 — CID 70363906

IUPAC4-chloroaniline;4-[8-(2-methylprop-2-enoxy)octoxy]benzoic acid
SMILESC=C(C)COCCCCCCCCOc1ccc(C(=O)O)cc1.Nc1ccc(Cl)cc1
InChIInChI=1S/C19H28O4.C6H6ClN/c1-16(2)15-22-13-7-5-3-4-6-8-14-23-18-11-9-17(10-12-18)19(20)21;7-5-1-3-6(8)4-2-5/h9-12H,1,3-8,13-15H2,2H3,(H,20,21);1-4H,8H2
InChIKeyCYYRKYWBVNYIJE-UHFFFAOYSA-N
MW448.00 g/mol
LogP6.62
Rot. Bonds13

About 4-chloroaniline;4-[8-(2-methylprop-2-enoxy)octoxy]benzoic acid

4-chloroaniline;4-[8-(2-methylprop-2-enoxy)octoxy]benzoic acid (PubChem CID 70363906) has the molecular formula C25H34ClNO4 and a molecular weight of 448.00 g/mol. Its IUPAC name is 4-chloroaniline;4-[8-(2-methylprop-2-enoxy)octoxy]benzoic acid.

Molecular Properties

Compound Name4-chloroaniline;4-[8-(2-methylprop-2-enoxy)octoxy]benzoic acid
PubChem CID70363906
Molecular FormulaC25H34ClNO4
Molecular Weight448.00 g/mol
Exact Mass447.22
IUPAC Name4-chloroaniline;4-[8-(2-methylprop-2-enoxy)octoxy]benzoic acid
SMILESC=C(C)COCCCCCCCCOc1ccc(C(=O)O)cc1.Nc1ccc(Cl)cc1
InChIInChI=1S/C19H28O4.C6H6ClN/c1-16(2)15-22-13-7-5-3-4-6-8-14-23-18-11-9-17(10-12-18)19(20)21;7-5-1-3-6(8)4-2-5/h9-12H,1,3-8,13-15H2,2H3,(H,20,21);1-4H,8H2
InChIKeyCYYRKYWBVNYIJE-UHFFFAOYSA-N
XLogP6.62
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.00
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-aminobenzonitrile;4-[6-(2-methylprop-2-enoxy)hexoxy]benzoic acid
CID 70363924
4-[2-(4-aminophenoxy)ethoxy]benzoic acid
CID 82147710
ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
CID 145290925
4-aminobenzoic acid;4-(2-aminoethoxy)benzoic acid
CID 157214876
4-aminobenzonitrile;4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid
CID 70363951
4-[10-[10-(10-bromodecoxy)decoxy]decoxy]benzoic acid
CID 86092221
5-[6-(4-aminophenoxy)hexoxy]benzene-1,3-dicarboxylic acid
CID 102321827
ethane;4-octoxybenzoic acid
CID 144740890
4-methoxyaniline;4-(5-prop-2-enoyloxypentoxy)benzoic acid
CID 70364014
2-(4-aminophenoxy)-N-[2-(2-methylprop-2-enoxy)ethyl]acetamide
CID 114464873

Frequently Asked Questions

What is the IUPAC name of 4-chloroaniline;4-[8-(2-methylprop-2-enoxy)octoxy]benzoic acid?
The IUPAC name of 4-chloroaniline;4-[8-(2-methylprop-2-enoxy)octoxy]benzoic acid (CID 70363906) is 4-chloroaniline;4-[8-(2-methylprop-2-enoxy)octoxy]benzoic acid.
What is the SMILES notation for 4-chloroaniline;4-[8-(2-methylprop-2-enoxy)octoxy]benzoic acid?
The canonical SMILES for 4-chloroaniline;4-[8-(2-methylprop-2-enoxy)octoxy]benzoic acid is C=C(C)COCCCCCCCCOc1ccc(C(=O)O)cc1.Nc1ccc(Cl)cc1.
What is the InChIKey of 4-chloroaniline;4-[8-(2-methylprop-2-enoxy)octoxy]benzoic acid?
The InChIKey is CYYRKYWBVNYIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4.C6H6ClN/c1-16(2)15-22-13-7-5-3-4-6-8-14-23-18-11-9-17(10-12-18)19(20)21;7-5-1-3-6(8)4-2-5/h9-12H,1,3-8,13-15H2,2H3,(H,20,21);1-4H,8H2.
What are the key properties of 4-chloroaniline;4-[8-(2-methylprop-2-enoxy)octoxy]benzoic acid?
4-chloroaniline;4-[8-(2-methylprop-2-enoxy)octoxy]benzoic acid has a molecular weight of 448.00 g/mol, XLogP of 6.62, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloroaniline;4-[8-(2-methylprop-2-enoxy)octoxy]benzoic acid is sourced from PubChem (CID 70363906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).