tert-butyl 3-[5-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-2-methylphenyl]benzoate

C29H27F2NO6 — CID 140767169

IUPACtert-butyl 3-[5-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-2-methylphenyl]benzoate
SMILESCc1ccc(NC(=O)C2(C)COc3cc4c(cc32)OC(F)(F)O4)cc1-c1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H27F2NO6/c1-16-9-10-19(12-20(16)17-7-6-8-18(11-17)25(33)38-27(2,3)4)32-26(34)28(5)15-35-22-14-24-23(13-21(22)28)36-29(30,31)37-24/h6-14H,15H2,1-5H3,(H,32,34)
InChIKeyDUWYPSRXJYYVBC-UHFFFAOYSA-N
MW523.53 g/mol
LogP6.23
Rot. Bonds4

About tert-butyl 3-[5-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-2-methylphenyl]benzoate

tert-butyl 3-[5-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-2-methylphenyl]benzoate (PubChem CID 140767169) has the molecular formula C29H27F2NO6 and a molecular weight of 523.53 g/mol. Its IUPAC name is tert-butyl 3-[5-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-2-methylphenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[5-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-2-methylphenyl]benzoate
PubChem CID140767169
Molecular FormulaC29H27F2NO6
Molecular Weight523.53 g/mol
Exact Mass523.18
IUPAC Nametert-butyl 3-[5-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-2-methylphenyl]benzoate
SMILESCc1ccc(NC(=O)C2(C)COc3cc4c(cc32)OC(F)(F)O4)cc1-c1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H27F2NO6/c1-16-9-10-19(12-20(16)17-7-6-8-18(11-17)25(33)38-27(2,3)4)32-26(34)28(5)15-35-22-14-24-23(13-21(22)28)36-29(30,31)37-24/h6-14H,15H2,1-5H3,(H,32,34)
InChIKeyDUWYPSRXJYYVBC-UHFFFAOYSA-N
XLogP6.23
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.53
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-2-methylphenyl]benzoate?
The IUPAC name of tert-butyl 3-[5-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-2-methylphenyl]benzoate (CID 140767169) is tert-butyl 3-[5-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-2-methylphenyl]benzoate.
What is the SMILES notation for tert-butyl 3-[5-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-2-methylphenyl]benzoate?
The canonical SMILES for tert-butyl 3-[5-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-2-methylphenyl]benzoate is Cc1ccc(NC(=O)C2(C)COc3cc4c(cc32)OC(F)(F)O4)cc1-c1cccc(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-[5-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-2-methylphenyl]benzoate?
The InChIKey is DUWYPSRXJYYVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2NO6/c1-16-9-10-19(12-20(16)17-7-6-8-18(11-17)25(33)38-27(2,3)4)32-26(34)28(5)15-35-22-14-24-23(13-21(22)28)36-29(30,31)37-24/h6-14H,15H2,1-5H3,(H,32,34).
What are the key properties of tert-butyl 3-[5-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-2-methylphenyl]benzoate?
tert-butyl 3-[5-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-2-methylphenyl]benzoate has a molecular weight of 523.53 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-2-methylphenyl]benzoate is sourced from PubChem (CID 140767169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).