ethyl 2,6-difluoro-4-(tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-triene-3-carbonylamino)benzoate

C25H27F2NO3 — CID 67391042

IUPACethyl 2,6-difluoro-4-(tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-triene-3-carbonylamino)benzoate
SMILESCCOC(=O)c1c(F)cc(NC(=O)c2cc3c4c(c2)CCCCC4CCCC3)cc1F
InChIInChI=1S/C25H27F2NO3/c1-2-31-25(30)23-20(26)13-19(14-21(23)27)28-24(29)18-11-16-9-5-3-7-15-8-4-6-10-17(12-18)22(15)16/h11-15H,2-10H2,1H3,(H,28,29)
InChIKeyWYKWKVGZVOATCI-UHFFFAOYSA-N
MW427.49 g/mol
LogP5.93
Rot. Bonds4

About ethyl 2,6-difluoro-4-(tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-triene-3-carbonylamino)benzoate

ethyl 2,6-difluoro-4-(tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-triene-3-carbonylamino)benzoate (PubChem CID 67391042) has the molecular formula C25H27F2NO3 and a molecular weight of 427.49 g/mol. Its IUPAC name is ethyl 2,6-difluoro-4-(tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-triene-3-carbonylamino)benzoate.

Molecular Properties

Compound Nameethyl 2,6-difluoro-4-(tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-triene-3-carbonylamino)benzoate
PubChem CID67391042
Molecular FormulaC25H27F2NO3
Molecular Weight427.49 g/mol
Exact Mass427.20
IUPAC Nameethyl 2,6-difluoro-4-(tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-triene-3-carbonylamino)benzoate
SMILESCCOC(=O)c1c(F)cc(NC(=O)c2cc3c4c(c2)CCCCC4CCCC3)cc1F
InChIInChI=1S/C25H27F2NO3/c1-2-31-25(30)23-20(26)13-19(14-21(23)27)28-24(29)18-11-16-9-5-3-7-15-8-4-6-10-17(12-18)22(15)16/h11-15H,2-10H2,1H3,(H,28,29)
InChIKeyWYKWKVGZVOATCI-UHFFFAOYSA-N
XLogP5.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.49
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2,6-difluoro-4-(tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-triene-3-carbonylamino)benzoate with MolForge

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Related Compounds

methyl 4-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)-2-fluorobenzoate
CID 58420582
2-fluoro-4-(tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-triene-3-carbonylamino)benzoic acid
CID 58420615
methyl 6-(3-tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-trienylcarbamoyl)pyridine-3-carboxylate
CID 67390999
methyl 4-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)-2-methoxybenzoate
CID 58420614
ethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)benzoate
CID 100704037
ethyl 4-[[4,5-di(propan-2-yl)furan-2-carbonyl]amino]-2,6-difluorobenzoate
CID 67395238
diethyl 5-[(3,5-difluorobenzoyl)amino]benzene-1,3-dicarboxylate
CID 26206675
ethyl 3-(2,3-dihydro-1H-indene-5-carbonylamino)benzoate
CID 9228157
methyl 6-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-ylcarbamoyl)pyridine-3-carboxylate
CID 67391040
ethyl 6-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4591239
ethyl 3-[(2-carbamoylcyclohexene-1-carbonyl)amino]benzoate
CID 13307424
3-O-ethyl 2-O-methyl 5,6,7,8-tetrahydronaphthalene-2,3-dicarboxylate
CID 10611493

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-difluoro-4-(tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-triene-3-carbonylamino)benzoate?
The IUPAC name of ethyl 2,6-difluoro-4-(tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-triene-3-carbonylamino)benzoate (CID 67391042) is ethyl 2,6-difluoro-4-(tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-triene-3-carbonylamino)benzoate.
What is the SMILES notation for ethyl 2,6-difluoro-4-(tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-triene-3-carbonylamino)benzoate?
The canonical SMILES for ethyl 2,6-difluoro-4-(tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-triene-3-carbonylamino)benzoate is CCOC(=O)c1c(F)cc(NC(=O)c2cc3c4c(c2)CCCCC4CCCC3)cc1F.
What is the InChIKey of ethyl 2,6-difluoro-4-(tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-triene-3-carbonylamino)benzoate?
The InChIKey is WYKWKVGZVOATCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2NO3/c1-2-31-25(30)23-20(26)13-19(14-21(23)27)28-24(29)18-11-16-9-5-3-7-15-8-4-6-10-17(12-18)22(15)16/h11-15H,2-10H2,1H3,(H,28,29).
What are the key properties of ethyl 2,6-difluoro-4-(tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-triene-3-carbonylamino)benzoate?
ethyl 2,6-difluoro-4-(tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-triene-3-carbonylamino)benzoate has a molecular weight of 427.49 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-difluoro-4-(tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-triene-3-carbonylamino)benzoate is sourced from PubChem (CID 67391042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).