methyl 2-chloro-4-(1-naphthalen-1-ylethylcarbamoyl)benzoate

C21H18ClNO3 — CID 23560774

IUPACmethyl 2-chloro-4-(1-naphthalen-1-ylethylcarbamoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(C)c2cccc3ccccc23)cc1Cl
InChIInChI=1S/C21H18ClNO3/c1-13(16-9-5-7-14-6-3-4-8-17(14)16)23-20(24)15-10-11-18(19(22)12-15)21(25)26-2/h3-13H,1-2H3,(H,23,24)
InChIKeyZHMNIZDZUQYTKG-UHFFFAOYSA-N
MW367.83 g/mol
LogP4.77
Rot. Bonds4

About methyl 2-chloro-4-(1-naphthalen-1-ylethylcarbamoyl)benzoate

methyl 2-chloro-4-(1-naphthalen-1-ylethylcarbamoyl)benzoate (PubChem CID 23560774) has the molecular formula C21H18ClNO3 and a molecular weight of 367.83 g/mol. Its IUPAC name is methyl 2-chloro-4-(1-naphthalen-1-ylethylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-(1-naphthalen-1-ylethylcarbamoyl)benzoate
PubChem CID23560774
Molecular FormulaC21H18ClNO3
Molecular Weight367.83 g/mol
Exact Mass367.10
IUPAC Namemethyl 2-chloro-4-(1-naphthalen-1-ylethylcarbamoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(C)c2cccc3ccccc23)cc1Cl
InChIInChI=1S/C21H18ClNO3/c1-13(16-9-5-7-14-6-3-4-8-17(14)16)23-20(24)15-10-11-18(19(22)12-15)21(25)26-2/h3-13H,1-2H3,(H,23,24)
InChIKeyZHMNIZDZUQYTKG-UHFFFAOYSA-N
XLogP4.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-(1-naphthalen-1-ylethylcarbamoyl)benzoate?
The IUPAC name of methyl 2-chloro-4-(1-naphthalen-1-ylethylcarbamoyl)benzoate (CID 23560774) is methyl 2-chloro-4-(1-naphthalen-1-ylethylcarbamoyl)benzoate.
What is the SMILES notation for methyl 2-chloro-4-(1-naphthalen-1-ylethylcarbamoyl)benzoate?
The canonical SMILES for methyl 2-chloro-4-(1-naphthalen-1-ylethylcarbamoyl)benzoate is COC(=O)c1ccc(C(=O)NC(C)c2cccc3ccccc23)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-(1-naphthalen-1-ylethylcarbamoyl)benzoate?
The InChIKey is ZHMNIZDZUQYTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO3/c1-13(16-9-5-7-14-6-3-4-8-17(14)16)23-20(24)15-10-11-18(19(22)12-15)21(25)26-2/h3-13H,1-2H3,(H,23,24).
What are the key properties of methyl 2-chloro-4-(1-naphthalen-1-ylethylcarbamoyl)benzoate?
methyl 2-chloro-4-(1-naphthalen-1-ylethylcarbamoyl)benzoate has a molecular weight of 367.83 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-(1-naphthalen-1-ylethylcarbamoyl)benzoate is sourced from PubChem (CID 23560774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).