N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methyl-2-[4-(2-phenylmethoxyethyl)phenyl]benzamide

C30H25F2NO4 — CID 10097540

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methyl-2-[4-(2-phenylmethoxyethyl)phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)c1-c1ccc(CCOCc2ccccc2)cc1
InChIInChI=1S/C30H25F2NO4/c1-20-6-5-9-25(29(34)33-24-14-15-26-27(18-24)37-30(31,32)36-26)28(20)23-12-10-21(11-13-23)16-17-35-19-22-7-3-2-4-8-22/h2-15,18H,16-17,19H2,1H3,(H,33,34)
InChIKeyNOGZLQBWDYNOIC-UHFFFAOYSA-N
MW501.53 g/mol
LogP7.00
Rot. Bonds8

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methyl-2-[4-(2-phenylmethoxyethyl)phenyl]benzamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methyl-2-[4-(2-phenylmethoxyethyl)phenyl]benzamide (PubChem CID 10097540) has the molecular formula C30H25F2NO4 and a molecular weight of 501.53 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methyl-2-[4-(2-phenylmethoxyethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methyl-2-[4-(2-phenylmethoxyethyl)phenyl]benzamide
PubChem CID10097540
Molecular FormulaC30H25F2NO4
Molecular Weight501.53 g/mol
Exact Mass501.18
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methyl-2-[4-(2-phenylmethoxyethyl)phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)c1-c1ccc(CCOCc2ccccc2)cc1
InChIInChI=1S/C30H25F2NO4/c1-20-6-5-9-25(29(34)33-24-14-15-26-27(18-24)37-30(31,32)36-26)28(20)23-12-10-21(11-13-23)16-17-35-19-22-7-3-2-4-8-22/h2-15,18H,16-17,19H2,1H3,(H,33,34)
InChIKeyNOGZLQBWDYNOIC-UHFFFAOYSA-N
XLogP7.00
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methyl-2-[4-(2-phenylmethoxyethyl)phenyl]benzamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methyl-2-[4-(2-phenylmethoxyethyl)phenyl]benzamide (CID 10097540) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methyl-2-[4-(2-phenylmethoxyethyl)phenyl]benzamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methyl-2-[4-(2-phenylmethoxyethyl)phenyl]benzamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methyl-2-[4-(2-phenylmethoxyethyl)phenyl]benzamide is Cc1cccc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)c1-c1ccc(CCOCc2ccccc2)cc1.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methyl-2-[4-(2-phenylmethoxyethyl)phenyl]benzamide?
The InChIKey is NOGZLQBWDYNOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2NO4/c1-20-6-5-9-25(29(34)33-24-14-15-26-27(18-24)37-30(31,32)36-26)28(20)23-12-10-21(11-13-23)16-17-35-19-22-7-3-2-4-8-22/h2-15,18H,16-17,19H2,1H3,(H,33,34).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methyl-2-[4-(2-phenylmethoxyethyl)phenyl]benzamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methyl-2-[4-(2-phenylmethoxyethyl)phenyl]benzamide has a molecular weight of 501.53 g/mol, XLogP of 7.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methyl-2-[4-(2-phenylmethoxyethyl)phenyl]benzamide is sourced from PubChem (CID 10097540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).