methyl 2-chloro-5-(4-chlorobutanoylamino)benzoate

C12H13Cl2NO3 — CID 55204060

IUPACmethyl 2-chloro-5-(4-chlorobutanoylamino)benzoate
SMILESCOC(=O)c1cc(NC(=O)CCCCl)ccc1Cl
InChIInChI=1S/C12H13Cl2NO3/c1-18-12(17)9-7-8(4-5-10(9)14)15-11(16)3-2-6-13/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeyZYZAGBHLOHFCRQ-UHFFFAOYSA-N
MW290.15 g/mol
LogP3.08
Rot. Bonds5

About methyl 2-chloro-5-(4-chlorobutanoylamino)benzoate

methyl 2-chloro-5-(4-chlorobutanoylamino)benzoate (PubChem CID 55204060) has the molecular formula C12H13Cl2NO3 and a molecular weight of 290.15 g/mol. Its IUPAC name is methyl 2-chloro-5-(4-chlorobutanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-(4-chlorobutanoylamino)benzoate
PubChem CID55204060
Molecular FormulaC12H13Cl2NO3
Molecular Weight290.15 g/mol
Exact Mass289.03
IUPAC Namemethyl 2-chloro-5-(4-chlorobutanoylamino)benzoate
SMILESCOC(=O)c1cc(NC(=O)CCCCl)ccc1Cl
InChIInChI=1S/C12H13Cl2NO3/c1-18-12(17)9-7-8(4-5-10(9)14)15-11(16)3-2-6-13/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeyZYZAGBHLOHFCRQ-UHFFFAOYSA-N
XLogP3.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-5-(3-chloropropanoylamino)benzoate
CID 43696506
methyl 2-chloro-5-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]benzoate
CID 110306530
methyl 5-[(5-amino-4-methylpentanoyl)amino]-2-chlorobenzoate
CID 82011968
methyl 4-(5-chloropentanoylamino)benzoate
CID 11507300
4-chloro-N-(3-chloro-4-fluorophenyl)butanamide
CID 3442191
4-chloro-N-(4-methoxy-3-methylphenyl)butanamide
CID 63308381
2-chloro-5-(3-chloropropanoylamino)benzoic acid
CID 43701853
methyl 2-chloro-5-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoate
CID 38239611
methyl 2-chloro-5-[[2-(2-methylphenyl)acetyl]amino]benzoate
CID 38239137
methyl 2-chloro-5-[[2-(3-methoxyphenoxy)acetyl]amino]benzoate
CID 94600273
methyl 2-chloro-5-[[2-(3,4-dimethoxyphenyl)acetyl]amino]benzoate
CID 38236695
methyl 4-[4-(4-chlorobutanoylamino)-2-methylphenyl]benzoate
CID 18694219

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-(4-chlorobutanoylamino)benzoate?
The IUPAC name of methyl 2-chloro-5-(4-chlorobutanoylamino)benzoate (CID 55204060) is methyl 2-chloro-5-(4-chlorobutanoylamino)benzoate.
What is the SMILES notation for methyl 2-chloro-5-(4-chlorobutanoylamino)benzoate?
The canonical SMILES for methyl 2-chloro-5-(4-chlorobutanoylamino)benzoate is COC(=O)c1cc(NC(=O)CCCCl)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-(4-chlorobutanoylamino)benzoate?
The InChIKey is ZYZAGBHLOHFCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO3/c1-18-12(17)9-7-8(4-5-10(9)14)15-11(16)3-2-6-13/h4-5,7H,2-3,6H2,1H3,(H,15,16).
What are the key properties of methyl 2-chloro-5-(4-chlorobutanoylamino)benzoate?
methyl 2-chloro-5-(4-chlorobutanoylamino)benzoate has a molecular weight of 290.15 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-(4-chlorobutanoylamino)benzoate is sourced from PubChem (CID 55204060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).