N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-2-methylbenzamide

C18H17Cl2NO2 — CID 22405745

IUPACN-[2-(3,4-dichlorophenyl)-4-oxobutyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCC(CC=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H17Cl2NO2/c1-12-4-2-3-5-15(12)18(23)21-11-14(8-9-22)13-6-7-16(19)17(20)10-13/h2-7,9-10,14H,8,11H2,1H3,(H,21,23)
InChIKeyYWJVTKKDQDHZTQ-UHFFFAOYSA-N
MW350.25 g/mol
LogP4.40
Rot. Bonds6

About N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-2-methylbenzamide

N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-2-methylbenzamide (PubChem CID 22405745) has the molecular formula C18H17Cl2NO2 and a molecular weight of 350.25 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4-oxobutyl]-2-methylbenzamide
PubChem CID22405745
Molecular FormulaC18H17Cl2NO2
Molecular Weight350.25 g/mol
Exact Mass349.06
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-oxobutyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCC(CC=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H17Cl2NO2/c1-12-4-2-3-5-15(12)18(23)21-11-14(8-9-22)13-6-7-16(19)17(20)10-13/h2-7,9-10,14H,8,11H2,1H3,(H,21,23)
InChIKeyYWJVTKKDQDHZTQ-UHFFFAOYSA-N
XLogP4.40
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-2-methylbenzamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-2-methylbenzamide (CID 22405745) is N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-2-methylbenzamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-2-methylbenzamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-2-methylbenzamide is Cc1ccccc1C(=O)NCC(CC=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-2-methylbenzamide?
The InChIKey is YWJVTKKDQDHZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO2/c1-12-4-2-3-5-15(12)18(23)21-11-14(8-9-22)13-6-7-16(19)17(20)10-13/h2-7,9-10,14H,8,11H2,1H3,(H,21,23).
What are the key properties of N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-2-methylbenzamide?
N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-2-methylbenzamide has a molecular weight of 350.25 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-2-methylbenzamide is sourced from PubChem (CID 22405745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).