methyl 4-[4-(4-chlorobutanoylamino)-2-methylphenyl]benzoate

C19H20ClNO3 — CID 18694219

IUPACmethyl 4-[4-(4-chlorobutanoylamino)-2-methylphenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(NC(=O)CCCCl)cc2C)cc1
InChIInChI=1S/C19H20ClNO3/c1-13-12-16(21-18(22)4-3-11-20)9-10-17(13)14-5-7-15(8-6-14)19(23)24-2/h5-10,12H,3-4,11H2,1-2H3,(H,21,22)
InChIKeyDUTHKVNPKNDLKY-UHFFFAOYSA-N
MW345.83 g/mol
LogP4.41
Rot. Bonds6

About methyl 4-[4-(4-chlorobutanoylamino)-2-methylphenyl]benzoate

methyl 4-[4-(4-chlorobutanoylamino)-2-methylphenyl]benzoate (PubChem CID 18694219) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is methyl 4-[4-(4-chlorobutanoylamino)-2-methylphenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-chlorobutanoylamino)-2-methylphenyl]benzoate
PubChem CID18694219
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC Namemethyl 4-[4-(4-chlorobutanoylamino)-2-methylphenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(NC(=O)CCCCl)cc2C)cc1
InChIInChI=1S/C19H20ClNO3/c1-13-12-16(21-18(22)4-3-11-20)9-10-17(13)14-5-7-15(8-6-14)19(23)24-2/h5-10,12H,3-4,11H2,1-2H3,(H,21,22)
InChIKeyDUTHKVNPKNDLKY-UHFFFAOYSA-N
XLogP4.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 54.41
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 4-(5-chloropentanoylamino)benzoate
CID 11507300
4-chloro-N-(4-methoxy-3-methylphenyl)butanamide
CID 63308381
methyl 2-chloro-5-(4-chlorobutanoylamino)benzoate
CID 55204060
methyl 4-[[3-(3,4-dimethylanilino)-3-oxopropyl]amino]benzoate
CID 109035468
methyl 4-(4-chlorophenyl)-3-methylbenzoate
CID 58610225
methyl 4-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoate
CID 7128255
4-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]butanamide
CID 63308876
N-(4-acetamido-3-methylphenyl)-5-chloropentanamide
CID 43696544
methyl 4-[4-[6-(dimethylamino)hexanoylamino]phenyl]benzoate
CID 58615997
4-chloro-N-(4-methyl-3-nitrophenyl)butanamide
CID 4067573
methyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate
CID 7741287
propyl 4-(5-chloropentanoylamino)benzoate
CID 43167866

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-chlorobutanoylamino)-2-methylphenyl]benzoate?
The IUPAC name of methyl 4-[4-(4-chlorobutanoylamino)-2-methylphenyl]benzoate (CID 18694219) is methyl 4-[4-(4-chlorobutanoylamino)-2-methylphenyl]benzoate.
What is the SMILES notation for methyl 4-[4-(4-chlorobutanoylamino)-2-methylphenyl]benzoate?
The canonical SMILES for methyl 4-[4-(4-chlorobutanoylamino)-2-methylphenyl]benzoate is COC(=O)c1ccc(-c2ccc(NC(=O)CCCCl)cc2C)cc1.
What is the InChIKey of methyl 4-[4-(4-chlorobutanoylamino)-2-methylphenyl]benzoate?
The InChIKey is DUTHKVNPKNDLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3/c1-13-12-16(21-18(22)4-3-11-20)9-10-17(13)14-5-7-15(8-6-14)19(23)24-2/h5-10,12H,3-4,11H2,1-2H3,(H,21,22).
What are the key properties of methyl 4-[4-(4-chlorobutanoylamino)-2-methylphenyl]benzoate?
methyl 4-[4-(4-chlorobutanoylamino)-2-methylphenyl]benzoate has a molecular weight of 345.83 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-chlorobutanoylamino)-2-methylphenyl]benzoate is sourced from PubChem (CID 18694219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).