ethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate

C24H19F2NO3 — CID 71546526

IUPACethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIInChI=1S/C24H19F2NO3/c1-2-30-24(29)16-6-4-14-3-5-15-11-18(8-9-19(15)23(28)20(14)12-16)27-22-10-7-17(25)13-21(22)26/h4,6-13,27H,2-3,5H2,1H3
InChIKeyAVVWWKQXUYIACL-UHFFFAOYSA-N
MW407.42 g/mol
LogP5.21
Rot. Bonds4

About ethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate

ethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate (PubChem CID 71546526) has the molecular formula C24H19F2NO3 and a molecular weight of 407.42 g/mol. Its IUPAC name is ethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate
PubChem CID71546526
Molecular FormulaC24H19F2NO3
Molecular Weight407.42 g/mol
Exact Mass407.13
IUPAC Nameethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIInChI=1S/C24H19F2NO3/c1-2-30-24(29)16-6-4-14-3-5-15-11-18(8-9-19(15)23(28)20(14)12-16)27-22-10-7-17(25)13-21(22)26/h4,6-13,27H,2-3,5H2,1H3
InChIKeyAVVWWKQXUYIACL-UHFFFAOYSA-N
XLogP5.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.42
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate with MolForge

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Related Compounds

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CID 71545200
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CID 71546525
CID 71546525
CID 155209389
CID 155209389
CID 24794045
CID 24794045
CID 71449477
CID 71449477
CID 71546527
CID 71546527
CID 71546529
CID 71546529
CID 22425146
CID 22425146
CID 5052067
CID 5052067

Frequently Asked Questions

What is the IUPAC name of ethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate?
The IUPAC name of ethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate (CID 71546526) is ethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate.
What is the SMILES notation for ethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate?
The canonical SMILES for ethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate is CCOC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2.
What is the InChIKey of ethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate?
The InChIKey is AVVWWKQXUYIACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2NO3/c1-2-30-24(29)16-6-4-14-3-5-15-11-18(8-9-19(15)23(28)20(14)12-16)27-22-10-7-17(25)13-21(22)26/h4,6-13,27H,2-3,5H2,1H3.
What are the key properties of ethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate?
ethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate has a molecular weight of 407.42 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate is sourced from PubChem (CID 71546526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).