2-(3-chlorophenoxy)-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methylpropanamide

C26H27Cl2NO2 — CID 10288440

IUPAC2-(3-chlorophenoxy)-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methylpropanamide
SMILESCC(NC(=O)C(C)(C)Oc1cccc(Cl)c1)C(Cc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C26H27Cl2NO2/c1-18(29-25(30)26(2,3)31-23-11-7-10-22(28)17-23)24(20-8-5-4-6-9-20)16-19-12-14-21(27)15-13-19/h4-15,17-18,24H,16H2,1-3H3,(H,29,30)
InChIKeyWADFFGDAIJGNFH-UHFFFAOYSA-N
MW456.41 g/mol
LogP6.68
Rot. Bonds8

About 2-(3-chlorophenoxy)-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methylpropanamide

2-(3-chlorophenoxy)-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methylpropanamide (PubChem CID 10288440) has the molecular formula C26H27Cl2NO2 and a molecular weight of 456.41 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methylpropanamide
PubChem CID10288440
Molecular FormulaC26H27Cl2NO2
Molecular Weight456.41 g/mol
Exact Mass455.14
IUPAC Name2-(3-chlorophenoxy)-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methylpropanamide
SMILESCC(NC(=O)C(C)(C)Oc1cccc(Cl)c1)C(Cc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C26H27Cl2NO2/c1-18(29-25(30)26(2,3)31-23-11-7-10-22(28)17-23)24(20-8-5-4-6-9-20)16-19-12-14-21(27)15-13-19/h4-15,17-18,24H,16H2,1-3H3,(H,29,30)
InChIKeyWADFFGDAIJGNFH-UHFFFAOYSA-N
XLogP6.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.41
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methylpropanamide?
The IUPAC name of 2-(3-chlorophenoxy)-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methylpropanamide (CID 10288440) is 2-(3-chlorophenoxy)-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methylpropanamide.
What is the SMILES notation for 2-(3-chlorophenoxy)-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methylpropanamide?
The canonical SMILES for 2-(3-chlorophenoxy)-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methylpropanamide is CC(NC(=O)C(C)(C)Oc1cccc(Cl)c1)C(Cc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 2-(3-chlorophenoxy)-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methylpropanamide?
The InChIKey is WADFFGDAIJGNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2NO2/c1-18(29-25(30)26(2,3)31-23-11-7-10-22(28)17-23)24(20-8-5-4-6-9-20)16-19-12-14-21(27)15-13-19/h4-15,17-18,24H,16H2,1-3H3,(H,29,30).
What are the key properties of 2-(3-chlorophenoxy)-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methylpropanamide?
2-(3-chlorophenoxy)-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methylpropanamide has a molecular weight of 456.41 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 10288440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).