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

C24H19F2NO4 — CID 71546529

IUPAC2-hydroxyethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate
SMILESO=C(OCCO)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIInChI=1S/C24H19F2NO4/c25-17-5-8-22(21(26)13-17)27-18-6-7-19-15(11-18)3-1-14-2-4-16(12-20(14)23(19)29)24(30)31-10-9-28/h2,4-8,11-13,27-28H,1,3,9-10H2
InChIKeyFJFRBMVKHFUJHL-UHFFFAOYSA-N
MW423.42 g/mol
LogP4.19
Rot. Bonds5

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

2-hydroxyethyl 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 71546529) has the molecular formula C24H19F2NO4 and a molecular weight of 423.42 g/mol. Its IUPAC name is 2-hydroxyethyl 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 Name2-hydroxyethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate
PubChem CID71546529
Molecular FormulaC24H19F2NO4
Molecular Weight423.42 g/mol
Exact Mass423.13
IUPAC Name2-hydroxyethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate
SMILESO=C(OCCO)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIInChI=1S/C24H19F2NO4/c25-17-5-8-22(21(26)13-17)27-18-6-7-19-15(11-18)3-1-14-2-4-16(12-20(14)23(19)29)24(30)31-10-9-28/h2,4-8,11-13,27-28H,1,3,9-10H2
InChIKeyFJFRBMVKHFUJHL-UHFFFAOYSA-N
XLogP4.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-hydroxyethyl 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

2-Morpholin-4-ylethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate
CID 71546681
Methyl 13-(3-benzamido-4-fluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate
CID 137651622
13-(2,4-Difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid
CID 71545200
Methyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate
CID 71546525
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
Propyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate
CID 71546527
13-(2,4-difluoroanilino)-5-[hydroxy-[(1S)-1-hydroxy-2,2-dimethylcyclopropyl]methyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 45280526
13-(2,4-difluoroanilino)-5-[hydroxy-[(1R)-1-hydroxy-2,2-dimethylcyclopropyl]methyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 45280527
[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 4-[2-(4-aminoanilino)-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]carbonylphenyl]-2-(2-methylpropyl)benzoate
CID 132022538
Ethyl 3-[(1,3,4-trifluoro-9,10-dioxoanthracen-2-yl)amino]benzoate
CID 139730375
Ethyl 4-[(1,3,4-trifluoro-9,10-dioxoanthracen-2-yl)amino]benzoate
CID 139730394
6-(2,4-difluoroanilino)-13-[[(2S)-2,3-dihydroxypropoxy]methyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 146174597

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 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 2-hydroxyethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate (CID 71546529) is 2-hydroxyethyl 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 2-hydroxyethyl 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 2-hydroxyethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate is O=C(OCCO)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2.
What is the InChIKey of 2-hydroxyethyl 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 FJFRBMVKHFUJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2NO4/c25-17-5-8-22(21(26)13-17)27-18-6-7-19-15(11-18)3-1-14-2-4-16(12-20(14)23(19)29)24(30)31-10-9-28/h2,4-8,11-13,27-28H,1,3,9-10H2.
What are the key properties of 2-hydroxyethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate?
2-hydroxyethyl 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 423.42 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 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 71546529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).