methyl 4-(5-chloropentanoylamino)benzoate

C13H16ClNO3 — CID 11507300

IUPACmethyl 4-(5-chloropentanoylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCCCCl)cc1
InChIInChI=1S/C13H16ClNO3/c1-18-13(17)10-5-7-11(8-6-10)15-12(16)4-2-3-9-14/h5-8H,2-4,9H2,1H3,(H,15,16)
InChIKeyDODKGPPBPHRBIJ-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.82
Rot. Bonds6

About methyl 4-(5-chloropentanoylamino)benzoate

methyl 4-(5-chloropentanoylamino)benzoate (PubChem CID 11507300) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is methyl 4-(5-chloropentanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(5-chloropentanoylamino)benzoate
PubChem CID11507300
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Namemethyl 4-(5-chloropentanoylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCCCCl)cc1
InChIInChI=1S/C13H16ClNO3/c1-18-13(17)10-5-7-11(8-6-10)15-12(16)4-2-3-9-14/h5-8H,2-4,9H2,1H3,(H,15,16)
InChIKeyDODKGPPBPHRBIJ-UHFFFAOYSA-N
XLogP2.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-(5-chloropentanoylamino)benzoate
CID 43167866
methyl 4-[4-(4-chlorobutanoylamino)-2-methylphenyl]benzoate
CID 18694219
5-chloro-N-[4-(2-methoxyethoxy)phenyl]pentanamide
CID 43701603
methyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate
CID 7741287
methyl 4-[4-[6-(dimethylamino)hexanoylamino]phenyl]benzoate
CID 58615997
methyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate
CID 19173575
methyl 4-[4-(2-ethoxyphenoxy)butanoylamino]benzoate
CID 7901202
methyl 4-[3-(4-chlorophenoxy)propanoylamino]benzoate
CID 108802931
methyl 4-(3-cyanopropanoylamino)benzoate
CID 94261035
methyl 4-[(2-sulfanylacetyl)amino]benzoate
CID 59707367
methyl 4-[(2-bromoacetyl)amino]benzoate
CID 3416406
methyl 2-chloro-5-(4-chlorobutanoylamino)benzoate
CID 55204060

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-chloropentanoylamino)benzoate?
The IUPAC name of methyl 4-(5-chloropentanoylamino)benzoate (CID 11507300) is methyl 4-(5-chloropentanoylamino)benzoate.
What is the SMILES notation for methyl 4-(5-chloropentanoylamino)benzoate?
The canonical SMILES for methyl 4-(5-chloropentanoylamino)benzoate is COC(=O)c1ccc(NC(=O)CCCCCl)cc1.
What is the InChIKey of methyl 4-(5-chloropentanoylamino)benzoate?
The InChIKey is DODKGPPBPHRBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-18-13(17)10-5-7-11(8-6-10)15-12(16)4-2-3-9-14/h5-8H,2-4,9H2,1H3,(H,15,16).
What are the key properties of methyl 4-(5-chloropentanoylamino)benzoate?
methyl 4-(5-chloropentanoylamino)benzoate has a molecular weight of 269.73 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-chloropentanoylamino)benzoate is sourced from PubChem (CID 11507300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).