3-[(4-chlorophenyl)methylidene]-6-nitro-N-(3,4,5-trichlorophenyl)cyclohexa-1,5-diene-1-carboxamide

C20H12Cl4N2O3 — CID 150679132

IUPAC3-[(4-chlorophenyl)methylidene]-6-nitro-N-(3,4,5-trichlorophenyl)cyclohexa-1,5-diene-1-carboxamide
SMILESO=C(Nc1cc(Cl)c(Cl)c(Cl)c1)C1=CC(=Cc2ccc(Cl)cc2)CC=C1[N+](=O)[O-]
InChIInChI=1S/C20H12Cl4N2O3/c21-13-4-1-11(2-5-13)7-12-3-6-18(26(28)29)15(8-12)20(27)25-14-9-16(22)19(24)17(23)10-14/h1-2,4-10H,3H2,(H,25,27)
InChIKeyJHMPREHBWONKGF-UHFFFAOYSA-N
MW470.14 g/mol
LogP6.81
Rot. Bonds4

About 3-[(4-chlorophenyl)methylidene]-6-nitro-N-(3,4,5-trichlorophenyl)cyclohexa-1,5-diene-1-carboxamide

3-[(4-chlorophenyl)methylidene]-6-nitro-N-(3,4,5-trichlorophenyl)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 150679132) has the molecular formula C20H12Cl4N2O3 and a molecular weight of 470.14 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylidene]-6-nitro-N-(3,4,5-trichlorophenyl)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylidene]-6-nitro-N-(3,4,5-trichlorophenyl)cyclohexa-1,5-diene-1-carboxamide
PubChem CID150679132
Molecular FormulaC20H12Cl4N2O3
Molecular Weight470.14 g/mol
Exact Mass467.96
IUPAC Name3-[(4-chlorophenyl)methylidene]-6-nitro-N-(3,4,5-trichlorophenyl)cyclohexa-1,5-diene-1-carboxamide
SMILESO=C(Nc1cc(Cl)c(Cl)c(Cl)c1)C1=CC(=Cc2ccc(Cl)cc2)CC=C1[N+](=O)[O-]
InChIInChI=1S/C20H12Cl4N2O3/c21-13-4-1-11(2-5-13)7-12-3-6-18(26(28)29)15(8-12)20(27)25-14-9-16(22)19(24)17(23)10-14/h1-2,4-10H,3H2,(H,25,27)
InChIKeyJHMPREHBWONKGF-UHFFFAOYSA-N
XLogP6.81
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.14
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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 3-[(4-chlorophenyl)methylidene]-6-nitro-N-(3,4,5-trichlorophenyl)cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 3-[(4-chlorophenyl)methylidene]-6-nitro-N-(3,4,5-trichlorophenyl)cyclohexa-1,5-diene-1-carboxamide (CID 150679132) is 3-[(4-chlorophenyl)methylidene]-6-nitro-N-(3,4,5-trichlorophenyl)cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methylidene]-6-nitro-N-(3,4,5-trichlorophenyl)cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 3-[(4-chlorophenyl)methylidene]-6-nitro-N-(3,4,5-trichlorophenyl)cyclohexa-1,5-diene-1-carboxamide is O=C(Nc1cc(Cl)c(Cl)c(Cl)c1)C1=CC(=Cc2ccc(Cl)cc2)CC=C1[N+](=O)[O-].
What is the InChIKey of 3-[(4-chlorophenyl)methylidene]-6-nitro-N-(3,4,5-trichlorophenyl)cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is JHMPREHBWONKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl4N2O3/c21-13-4-1-11(2-5-13)7-12-3-6-18(26(28)29)15(8-12)20(27)25-14-9-16(22)19(24)17(23)10-14/h1-2,4-10H,3H2,(H,25,27).
What are the key properties of 3-[(4-chlorophenyl)methylidene]-6-nitro-N-(3,4,5-trichlorophenyl)cyclohexa-1,5-diene-1-carboxamide?
3-[(4-chlorophenyl)methylidene]-6-nitro-N-(3,4,5-trichlorophenyl)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 470.14 g/mol, XLogP of 6.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylidene]-6-nitro-N-(3,4,5-trichlorophenyl)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 150679132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).