6,7,8,9-tetrahydrodibenzofuran-2-yl 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate

C22H19F3N2O5 — CID 4833602

IUPAC6,7,8,9-tetrahydrodibenzofuran-2-yl 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
SMILESCC(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)Oc1ccc2oc3c(c2c1)CCCC3
InChIInChI=1S/C22H19F3N2O5/c1-12(26-17-8-6-13(22(23,24)25)10-18(17)27(29)30)21(28)31-14-7-9-20-16(11-14)15-4-2-3-5-19(15)32-20/h6-12,26H,2-5H2,1H3
InChIKeyPGTMIJWLHCZDQY-UHFFFAOYSA-N
MW448.40 g/mol
LogP5.64
Rot. Bonds5

About 6,7,8,9-tetrahydrodibenzofuran-2-yl 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate

6,7,8,9-tetrahydrodibenzofuran-2-yl 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate (PubChem CID 4833602) has the molecular formula C22H19F3N2O5 and a molecular weight of 448.40 g/mol. Its IUPAC name is 6,7,8,9-tetrahydrodibenzofuran-2-yl 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate.

Molecular Properties

Compound Name6,7,8,9-tetrahydrodibenzofuran-2-yl 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
PubChem CID4833602
Molecular FormulaC22H19F3N2O5
Molecular Weight448.40 g/mol
Exact Mass448.12
IUPAC Name6,7,8,9-tetrahydrodibenzofuran-2-yl 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
SMILESCC(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)Oc1ccc2oc3c(c2c1)CCCC3
InChIInChI=1S/C22H19F3N2O5/c1-12(26-17-8-6-13(22(23,24)25)10-18(17)27(29)30)21(28)31-14-7-9-20-16(11-14)15-4-2-3-5-19(15)32-20/h6-12,26H,2-5H2,1H3
InChIKeyPGTMIJWLHCZDQY-UHFFFAOYSA-N
XLogP5.64
TPSA94.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.40
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 6,7,8,9-tetrahydrodibenzofuran-2-yl 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,7,8,9-tetrahydrodibenzofuran-2-yl 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate?
The IUPAC name of 6,7,8,9-tetrahydrodibenzofuran-2-yl 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate (CID 4833602) is 6,7,8,9-tetrahydrodibenzofuran-2-yl 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate.
What is the SMILES notation for 6,7,8,9-tetrahydrodibenzofuran-2-yl 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate?
The canonical SMILES for 6,7,8,9-tetrahydrodibenzofuran-2-yl 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate is CC(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)Oc1ccc2oc3c(c2c1)CCCC3.
What is the InChIKey of 6,7,8,9-tetrahydrodibenzofuran-2-yl 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate?
The InChIKey is PGTMIJWLHCZDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O5/c1-12(26-17-8-6-13(22(23,24)25)10-18(17)27(29)30)21(28)31-14-7-9-20-16(11-14)15-4-2-3-5-19(15)32-20/h6-12,26H,2-5H2,1H3.
What are the key properties of 6,7,8,9-tetrahydrodibenzofuran-2-yl 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate?
6,7,8,9-tetrahydrodibenzofuran-2-yl 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate has a molecular weight of 448.40 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,9-tetrahydrodibenzofuran-2-yl 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate is sourced from PubChem (CID 4833602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).