2-methylpropyl 3-[(2-chlorophenyl)carbamoyl]benzoate

C18H18ClNO3 — CID 91733769

IUPAC2-methylpropyl 3-[(2-chlorophenyl)carbamoyl]benzoate
SMILESCC(C)COC(=O)c1cccc(C(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C18H18ClNO3/c1-12(2)11-23-18(22)14-7-5-6-13(10-14)17(21)20-16-9-4-3-8-15(16)19/h3-10,12H,11H2,1-2H3,(H,20,21)
InChIKeyOWPLWPNWUAQDPP-UHFFFAOYSA-N
MW331.80 g/mol
LogP4.41
Rot. Bonds5

About 2-methylpropyl 3-[(2-chlorophenyl)carbamoyl]benzoate

2-methylpropyl 3-[(2-chlorophenyl)carbamoyl]benzoate (PubChem CID 91733769) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is 2-methylpropyl 3-[(2-chlorophenyl)carbamoyl]benzoate.

Molecular Properties

Compound Name2-methylpropyl 3-[(2-chlorophenyl)carbamoyl]benzoate
PubChem CID91733769
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name2-methylpropyl 3-[(2-chlorophenyl)carbamoyl]benzoate
SMILESCC(C)COC(=O)c1cccc(C(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C18H18ClNO3/c1-12(2)11-23-18(22)14-7-5-6-13(10-14)17(21)20-16-9-4-3-8-15(16)19/h3-10,12H,11H2,1-2H3,(H,20,21)
InChIKeyOWPLWPNWUAQDPP-UHFFFAOYSA-N
XLogP4.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

hexyl 3-[(2-chlorophenyl)carbamoyl]benzoate
CID 91737156
2-methylpropyl 3-benzamidobenzoate
CID 691358
1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
CID 22571196
N-(2-chlorophenyl)-3-methylbenzamide
CID 675649
1-N-butyl-3-N-(2-chlorophenyl)benzene-1,3-dicarboxamide
CID 109051163
1-N-benzyl-3-N-(2-chlorophenyl)benzene-1,3-dicarboxamide
CID 109054143
2-methylpropyl 3,4-dichlorobenzoate
CID 82186391
2-methylpropyl 3-aminobenzoate
CID 15914844
ethyl 4-benzamido-3-chlorobenzoate
CID 28634288
1-O-(2-methylpropyl) 3-O-(2,3,5-trichlorophenyl) benzene-1,3-dicarboxylate
CID 91733619
N-(2-chloro-4-iodophenyl)-3-(2-methylpropoxy)benzamide
CID 1323778
[2-(2-chloroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628238

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[(2-chlorophenyl)carbamoyl]benzoate?
The IUPAC name of 2-methylpropyl 3-[(2-chlorophenyl)carbamoyl]benzoate (CID 91733769) is 2-methylpropyl 3-[(2-chlorophenyl)carbamoyl]benzoate.
What is the SMILES notation for 2-methylpropyl 3-[(2-chlorophenyl)carbamoyl]benzoate?
The canonical SMILES for 2-methylpropyl 3-[(2-chlorophenyl)carbamoyl]benzoate is CC(C)COC(=O)c1cccc(C(=O)Nc2ccccc2Cl)c1.
What is the InChIKey of 2-methylpropyl 3-[(2-chlorophenyl)carbamoyl]benzoate?
The InChIKey is OWPLWPNWUAQDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-12(2)11-23-18(22)14-7-5-6-13(10-14)17(21)20-16-9-4-3-8-15(16)19/h3-10,12H,11H2,1-2H3,(H,20,21).
What are the key properties of 2-methylpropyl 3-[(2-chlorophenyl)carbamoyl]benzoate?
2-methylpropyl 3-[(2-chlorophenyl)carbamoyl]benzoate has a molecular weight of 331.80 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[(2-chlorophenyl)carbamoyl]benzoate is sourced from PubChem (CID 91733769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).