(3,4-dichlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate

C18H17Cl2NO3 — CID 1306190

IUPAC(3,4-dichlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate
SMILESCC(C)C(=O)Nc1cccc(C(=O)OCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C18H17Cl2NO3/c1-11(2)17(22)21-14-5-3-4-13(9-14)18(23)24-10-12-6-7-15(19)16(20)8-12/h3-9,11H,10H2,1-2H3,(H,21,22)
InChIKeyOXTFUWBXAJIBEY-UHFFFAOYSA-N
MW366.24 g/mol
LogP4.94
Rot. Bonds5

About (3,4-dichlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate

(3,4-dichlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate (PubChem CID 1306190) has the molecular formula C18H17Cl2NO3 and a molecular weight of 366.24 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate
PubChem CID1306190
Molecular FormulaC18H17Cl2NO3
Molecular Weight366.24 g/mol
Exact Mass365.06
IUPAC Name(3,4-dichlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate
SMILESCC(C)C(=O)Nc1cccc(C(=O)OCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C18H17Cl2NO3/c1-11(2)17(22)21-14-5-3-4-13(9-14)18(23)24-10-12-6-7-15(19)16(20)8-12/h3-9,11H,10H2,1-2H3,(H,21,22)
InChIKeyOXTFUWBXAJIBEY-UHFFFAOYSA-N
XLogP4.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate
CID 2462278
(3-nitrophenyl)methyl 3-(2-methylpropanoylamino)benzoate
CID 965891
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
[3-(2-methylpropanoylamino)phenyl]methyl 2-methylpropanoate
CID 58730762
(2,6-dichlorophenyl)methyl 3-acetamidobenzoate
CID 976117
methyl 3-[3-(3,4-dichlorophenyl)propanoylamino]benzoate
CID 100595486
ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate
CID 92660255
(3,4-dichlorophenyl)methyl 4-(propanoylamino)benzoate
CID 1310557
ethyl 3-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate
CID 3272720
(3-chlorophenyl)methyl 3,5-diacetamidobenzoate
CID 30097917
(3,4-dichlorophenyl)methyl 2,6-dichlorobenzoate
CID 2445979
(3-chlorophenyl)methyl 3-[(4-methoxybenzoyl)amino]benzoate
CID 1305098

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate?
The IUPAC name of (3,4-dichlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate (CID 1306190) is (3,4-dichlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate.
What is the SMILES notation for (3,4-dichlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate?
The canonical SMILES for (3,4-dichlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate is CC(C)C(=O)Nc1cccc(C(=O)OCc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of (3,4-dichlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate?
The InChIKey is OXTFUWBXAJIBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO3/c1-11(2)17(22)21-14-5-3-4-13(9-14)18(23)24-10-12-6-7-15(19)16(20)8-12/h3-9,11H,10H2,1-2H3,(H,21,22).
What are the key properties of (3,4-dichlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate?
(3,4-dichlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate has a molecular weight of 366.24 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate is sourced from PubChem (CID 1306190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).