N-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1-difluoro-4-phenylbut-1-en-2-yl]phenyl]-2,4,6-trimethylbenzamide

C34H31F2NO3 — CID 168720211

IUPACN-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1-difluoro-4-phenylbut-1-en-2-yl]phenyl]-2,4,6-trimethylbenzamide
SMILESCc1cc(C)c(C(=O)Nc2ccc(C(CC(c3ccccc3)c3ccc4c(c3)OCCO4)=C(F)F)cc2)c(C)c1
InChIInChI=1S/C34H31F2NO3/c1-21-17-22(2)32(23(3)18-21)34(38)37-27-12-9-25(10-13-27)29(33(35)36)20-28(24-7-5-4-6-8-24)26-11-14-30-31(19-26)40-16-15-39-30/h4-14,17-19,28H,15-16,20H2,1-3H3,(H,37,38)
InChIKeyKKIFQJJMSAJXCH-UHFFFAOYSA-N
MW539.62 g/mol
LogP8.47
Rot. Bonds7

About N-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1-difluoro-4-phenylbut-1-en-2-yl]phenyl]-2,4,6-trimethylbenzamide

N-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1-difluoro-4-phenylbut-1-en-2-yl]phenyl]-2,4,6-trimethylbenzamide (PubChem CID 168720211) has the molecular formula C34H31F2NO3 and a molecular weight of 539.62 g/mol. Its IUPAC name is N-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1-difluoro-4-phenylbut-1-en-2-yl]phenyl]-2,4,6-trimethylbenzamide.

Molecular Properties

Compound NameN-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1-difluoro-4-phenylbut-1-en-2-yl]phenyl]-2,4,6-trimethylbenzamide
PubChem CID168720211
Molecular FormulaC34H31F2NO3
Molecular Weight539.62 g/mol
Exact Mass539.23
IUPAC NameN-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1-difluoro-4-phenylbut-1-en-2-yl]phenyl]-2,4,6-trimethylbenzamide
SMILESCc1cc(C)c(C(=O)Nc2ccc(C(CC(c3ccccc3)c3ccc4c(c3)OCCO4)=C(F)F)cc2)c(C)c1
InChIInChI=1S/C34H31F2NO3/c1-21-17-22(2)32(23(3)18-21)34(38)37-27-12-9-25(10-13-27)29(33(35)36)20-28(24-7-5-4-6-8-24)26-11-14-30-31(19-26)40-16-15-39-30/h4-14,17-19,28H,15-16,20H2,1-3H3,(H,37,38)
InChIKeyKKIFQJJMSAJXCH-UHFFFAOYSA-N
XLogP8.47
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.62
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1-difluoro-4-phenylbut-1-en-2-yl]phenyl]-2,4,6-trimethylbenzamide?
The IUPAC name of N-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1-difluoro-4-phenylbut-1-en-2-yl]phenyl]-2,4,6-trimethylbenzamide (CID 168720211) is N-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1-difluoro-4-phenylbut-1-en-2-yl]phenyl]-2,4,6-trimethylbenzamide.
What is the SMILES notation for N-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1-difluoro-4-phenylbut-1-en-2-yl]phenyl]-2,4,6-trimethylbenzamide?
The canonical SMILES for N-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1-difluoro-4-phenylbut-1-en-2-yl]phenyl]-2,4,6-trimethylbenzamide is Cc1cc(C)c(C(=O)Nc2ccc(C(CC(c3ccccc3)c3ccc4c(c3)OCCO4)=C(F)F)cc2)c(C)c1.
What is the InChIKey of N-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1-difluoro-4-phenylbut-1-en-2-yl]phenyl]-2,4,6-trimethylbenzamide?
The InChIKey is KKIFQJJMSAJXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F2NO3/c1-21-17-22(2)32(23(3)18-21)34(38)37-27-12-9-25(10-13-27)29(33(35)36)20-28(24-7-5-4-6-8-24)26-11-14-30-31(19-26)40-16-15-39-30/h4-14,17-19,28H,15-16,20H2,1-3H3,(H,37,38).
What are the key properties of N-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1-difluoro-4-phenylbut-1-en-2-yl]phenyl]-2,4,6-trimethylbenzamide?
N-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1-difluoro-4-phenylbut-1-en-2-yl]phenyl]-2,4,6-trimethylbenzamide has a molecular weight of 539.62 g/mol, XLogP of 8.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1-difluoro-4-phenylbut-1-en-2-yl]phenyl]-2,4,6-trimethylbenzamide is sourced from PubChem (CID 168720211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).