hexyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate

C24H30ClNO4 — CID 19191626

IUPAChexyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate
SMILESCCCCCCOC(=O)c1ccc(NC(=O)C(C)Oc2cc(C)c(Cl)c(C)c2)cc1
InChIInChI=1S/C24H30ClNO4/c1-5-6-7-8-13-29-24(28)19-9-11-20(12-10-19)26-23(27)18(4)30-21-14-16(2)22(25)17(3)15-21/h9-12,14-15,18H,5-8,13H2,1-4H3,(H,26,27)
InChIKeyGEHIEJDWZVLRHG-UHFFFAOYSA-N
MW431.96 g/mol
LogP6.10
Rot. Bonds10

About hexyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate

hexyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate (PubChem CID 19191626) has the molecular formula C24H30ClNO4 and a molecular weight of 431.96 g/mol. Its IUPAC name is hexyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate.

Molecular Properties

Compound Namehexyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate
PubChem CID19191626
Molecular FormulaC24H30ClNO4
Molecular Weight431.96 g/mol
Exact Mass431.19
IUPAC Namehexyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate
SMILESCCCCCCOC(=O)c1ccc(NC(=O)C(C)Oc2cc(C)c(Cl)c(C)c2)cc1
InChIInChI=1S/C24H30ClNO4/c1-5-6-7-8-13-29-24(28)19-9-11-20(12-10-19)26-23(27)18(4)30-21-14-16(2)22(25)17(3)15-21/h9-12,14-15,18H,5-8,13H2,1-4H3,(H,26,27)
InChIKeyGEHIEJDWZVLRHG-UHFFFAOYSA-N
XLogP6.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.96
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzoate
CID 53266872
hexyl 4-(2-phenoxypropanoylamino)benzoate
CID 53265697
hexyl 4-[2-(3-ethylphenoxy)propanoylamino]benzoate
CID 53266843
methyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate
CID 19191615
pentyl 4-[2-(4-ethoxyphenoxy)propanoylamino]benzoate
CID 53267194
butyl 4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]benzoate
CID 95076819
hexyl 4-[2-(2,3-dimethylphenoxy)propanoylamino]benzoate
CID 53266719
butyl 4-[(2R)-1-anilino-1-oxopropan-2-yl]oxybenzoate
CID 7984457
2-(4-chloro-3,5-dimethylphenoxy)-N-(4-chlorophenyl)propanamide
CID 19191633
ethyl 4-[[(2S)-2-(3,4-dimethylphenoxy)propanoyl]amino]benzoate
CID 889850
ethyl 2-chloro-5-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]benzoate
CID 93487406
ethyl 2-chloro-4-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]benzoate
CID 99959076

Frequently Asked Questions

What is the IUPAC name of hexyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate?
The IUPAC name of hexyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate (CID 19191626) is hexyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate.
What is the SMILES notation for hexyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate?
The canonical SMILES for hexyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate is CCCCCCOC(=O)c1ccc(NC(=O)C(C)Oc2cc(C)c(Cl)c(C)c2)cc1.
What is the InChIKey of hexyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate?
The InChIKey is GEHIEJDWZVLRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClNO4/c1-5-6-7-8-13-29-24(28)19-9-11-20(12-10-19)26-23(27)18(4)30-21-14-16(2)22(25)17(3)15-21/h9-12,14-15,18H,5-8,13H2,1-4H3,(H,26,27).
What are the key properties of hexyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate?
hexyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate has a molecular weight of 431.96 g/mol, XLogP of 6.10, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate is sourced from PubChem (CID 19191626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).