butanoyl 2-chloro-4-(11-cyclohexylundecylamino)benzoate

C28H44ClNO3 — CID 54054367

IUPACbutanoyl 2-chloro-4-(11-cyclohexylundecylamino)benzoate
SMILESCCCC(=O)OC(=O)c1ccc(NCCCCCCCCCCCC2CCCCC2)cc1Cl
InChIInChI=1S/C28H44ClNO3/c1-2-15-27(31)33-28(32)25-20-19-24(22-26(25)29)30-21-14-9-7-5-3-4-6-8-11-16-23-17-12-10-13-18-23/h19-20,22-23,30H,2-18,21H2,1H3
InChIKeyLVEVXBFQLIZGQS-UHFFFAOYSA-N
MW478.12 g/mol
LogP8.72
Rot. Bonds16

About butanoyl 2-chloro-4-(11-cyclohexylundecylamino)benzoate

butanoyl 2-chloro-4-(11-cyclohexylundecylamino)benzoate (PubChem CID 54054367) has the molecular formula C28H44ClNO3 and a molecular weight of 478.12 g/mol. Its IUPAC name is butanoyl 2-chloro-4-(11-cyclohexylundecylamino)benzoate.

Molecular Properties

Compound Namebutanoyl 2-chloro-4-(11-cyclohexylundecylamino)benzoate
PubChem CID54054367
Molecular FormulaC28H44ClNO3
Molecular Weight478.12 g/mol
Exact Mass477.30
IUPAC Namebutanoyl 2-chloro-4-(11-cyclohexylundecylamino)benzoate
SMILESCCCC(=O)OC(=O)c1ccc(NCCCCCCCCCCCC2CCCCC2)cc1Cl
InChIInChI=1S/C28H44ClNO3/c1-2-15-27(31)33-28(32)25-20-19-24(22-26(25)29)30-21-14-9-7-5-3-4-6-8-11-16-23-17-12-10-13-18-23/h19-20,22-23,30H,2-18,21H2,1H3
InChIKeyLVEVXBFQLIZGQS-UHFFFAOYSA-N
XLogP8.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.12
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butanoyl 2-chloro-4-(11-cyclohexylundecylamino)benzoate?
The IUPAC name of butanoyl 2-chloro-4-(11-cyclohexylundecylamino)benzoate (CID 54054367) is butanoyl 2-chloro-4-(11-cyclohexylundecylamino)benzoate.
What is the SMILES notation for butanoyl 2-chloro-4-(11-cyclohexylundecylamino)benzoate?
The canonical SMILES for butanoyl 2-chloro-4-(11-cyclohexylundecylamino)benzoate is CCCC(=O)OC(=O)c1ccc(NCCCCCCCCCCCC2CCCCC2)cc1Cl.
What is the InChIKey of butanoyl 2-chloro-4-(11-cyclohexylundecylamino)benzoate?
The InChIKey is LVEVXBFQLIZGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44ClNO3/c1-2-15-27(31)33-28(32)25-20-19-24(22-26(25)29)30-21-14-9-7-5-3-4-6-8-11-16-23-17-12-10-13-18-23/h19-20,22-23,30H,2-18,21H2,1H3.
What are the key properties of butanoyl 2-chloro-4-(11-cyclohexylundecylamino)benzoate?
butanoyl 2-chloro-4-(11-cyclohexylundecylamino)benzoate has a molecular weight of 478.12 g/mol, XLogP of 8.72, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanoyl 2-chloro-4-(11-cyclohexylundecylamino)benzoate is sourced from PubChem (CID 54054367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).