(4-chloro-3-nitrophenyl)-[6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]methanone

C29H21Cl2FN4O4 — CID 2348875

IUPAC(4-chloro-3-nitrophenyl)-[6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)c1c(-c2ccc(Cl)cc2)c2c3n(c(COc4ccccc4F)nn13)CCCC2
InChIInChI=1S/C29H21Cl2FN4O4/c30-19-11-8-17(9-12-19)26-20-5-3-4-14-34-25(16-40-24-7-2-1-6-22(24)32)33-35(29(20)34)27(26)28(37)18-10-13-21(31)23(15-18)36(38)39/h1-2,6-13,15H,3-5,14,16H2
InChIKeyPLPHGLJIKHULJG-UHFFFAOYSA-N
MW579.42 g/mol
LogP7.30
Rot. Bonds7

About (4-chloro-3-nitrophenyl)-[6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]methanone

(4-chloro-3-nitrophenyl)-[6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]methanone (PubChem CID 2348875) has the molecular formula C29H21Cl2FN4O4 and a molecular weight of 579.42 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-[6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-nitrophenyl)-[6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]methanone
PubChem CID2348875
Molecular FormulaC29H21Cl2FN4O4
Molecular Weight579.42 g/mol
Exact Mass578.09
IUPAC Name(4-chloro-3-nitrophenyl)-[6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)c1c(-c2ccc(Cl)cc2)c2c3n(c(COc4ccccc4F)nn13)CCCC2
InChIInChI=1S/C29H21Cl2FN4O4/c30-19-11-8-17(9-12-19)26-20-5-3-4-14-34-25(16-40-24-7-2-1-6-22(24)32)33-35(29(20)34)27(26)28(37)18-10-13-21(31)23(15-18)36(38)39/h1-2,6-13,15H,3-5,14,16H2
InChIKeyPLPHGLJIKHULJG-UHFFFAOYSA-N
XLogP7.30
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.42
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-nitrophenyl)-[6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]methanone?
The IUPAC name of (4-chloro-3-nitrophenyl)-[6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]methanone (CID 2348875) is (4-chloro-3-nitrophenyl)-[6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]methanone.
What is the SMILES notation for (4-chloro-3-nitrophenyl)-[6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]methanone?
The canonical SMILES for (4-chloro-3-nitrophenyl)-[6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]methanone is O=C(c1ccc(Cl)c([N+](=O)[O-])c1)c1c(-c2ccc(Cl)cc2)c2c3n(c(COc4ccccc4F)nn13)CCCC2.
What is the InChIKey of (4-chloro-3-nitrophenyl)-[6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]methanone?
The InChIKey is PLPHGLJIKHULJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl2FN4O4/c30-19-11-8-17(9-12-19)26-20-5-3-4-14-34-25(16-40-24-7-2-1-6-22(24)32)33-35(29(20)34)27(26)28(37)18-10-13-21(31)23(15-18)36(38)39/h1-2,6-13,15H,3-5,14,16H2.
What are the key properties of (4-chloro-3-nitrophenyl)-[6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]methanone?
(4-chloro-3-nitrophenyl)-[6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]methanone has a molecular weight of 579.42 g/mol, XLogP of 7.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-nitrophenyl)-[6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]methanone is sourced from PubChem (CID 2348875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).