6-chloro-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methyl-3H-1,4-benzodioxine-2-carboxamide

C26H25Cl2NO3 — CID 68673856

IUPAC6-chloro-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methyl-3H-1,4-benzodioxine-2-carboxamide
SMILESCC(NC(=O)C1(C)COc2cc(Cl)ccc2O1)C(Cc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C26H25Cl2NO3/c1-17(22(19-6-4-3-5-7-19)14-18-8-10-20(27)11-9-18)29-25(30)26(2)16-31-24-15-21(28)12-13-23(24)32-26/h3-13,15,17,22H,14,16H2,1-2H3,(H,29,30)
InChIKeyHRGYTTFLJCZVHP-UHFFFAOYSA-N
MW470.40 g/mol
LogP6.05
Rot. Bonds6

About 6-chloro-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methyl-3H-1,4-benzodioxine-2-carboxamide

6-chloro-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methyl-3H-1,4-benzodioxine-2-carboxamide (PubChem CID 68673856) has the molecular formula C26H25Cl2NO3 and a molecular weight of 470.40 g/mol. Its IUPAC name is 6-chloro-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methyl-3H-1,4-benzodioxine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methyl-3H-1,4-benzodioxine-2-carboxamide
PubChem CID68673856
Molecular FormulaC26H25Cl2NO3
Molecular Weight470.40 g/mol
Exact Mass469.12
IUPAC Name6-chloro-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methyl-3H-1,4-benzodioxine-2-carboxamide
SMILESCC(NC(=O)C1(C)COc2cc(Cl)ccc2O1)C(Cc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C26H25Cl2NO3/c1-17(22(19-6-4-3-5-7-19)14-18-8-10-20(27)11-9-18)29-25(30)26(2)16-31-24-15-21(28)12-13-23(24)32-26/h3-13,15,17,22H,14,16H2,1-2H3,(H,29,30)
InChIKeyHRGYTTFLJCZVHP-UHFFFAOYSA-N
XLogP6.05
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.40
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carboxamide
CID 10025786
N-[(3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-4-phenylbenzamide
CID 142818762
1-(5-bromo-3-pyridinyl)-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]cyclopentane-1-carboxamide
CID 10217932
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)-2-methylpropanamide
CID 22270527
N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(3,5-dichlorophenoxy)-2-methylpropanamide
CID 23404712
1-anilino-N-[3,4-bis(4-chlorophenyl)butan-2-yl]cyclopentane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 69206431
N-[(3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-methylcyclobutane-1-carboxamide
CID 69205441
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-methylbutanamide
CID 10237327
1-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)urea
CID 10173713
N-[(2S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-4-(3,5-dichlorophenyl)-3,3-dimethylbut-1-en-2-amine
CID 143797713
N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(5-chloropyrimidin-2-yl)oxy-2-methylpropanamide
CID 23404721
2-chloro-N-[1-(4-chlorophenyl)propan-2-yl]-2-phenylacetamide
CID 43697058

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methyl-3H-1,4-benzodioxine-2-carboxamide?
The IUPAC name of 6-chloro-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methyl-3H-1,4-benzodioxine-2-carboxamide (CID 68673856) is 6-chloro-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methyl-3H-1,4-benzodioxine-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methyl-3H-1,4-benzodioxine-2-carboxamide?
The canonical SMILES for 6-chloro-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methyl-3H-1,4-benzodioxine-2-carboxamide is CC(NC(=O)C1(C)COc2cc(Cl)ccc2O1)C(Cc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 6-chloro-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methyl-3H-1,4-benzodioxine-2-carboxamide?
The InChIKey is HRGYTTFLJCZVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2NO3/c1-17(22(19-6-4-3-5-7-19)14-18-8-10-20(27)11-9-18)29-25(30)26(2)16-31-24-15-21(28)12-13-23(24)32-26/h3-13,15,17,22H,14,16H2,1-2H3,(H,29,30).
What are the key properties of 6-chloro-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methyl-3H-1,4-benzodioxine-2-carboxamide?
6-chloro-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methyl-3H-1,4-benzodioxine-2-carboxamide has a molecular weight of 470.40 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methyl-3H-1,4-benzodioxine-2-carboxamide is sourced from PubChem (CID 68673856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).