(8E)-8-[(2,4-dichlorophenyl)methylidene]-4-(trifluoromethyl)-3,5,6,7-tetrahydroquinazolin-2-one

C16H11Cl2F3N2O — CID 15471254

IUPAC(8E)-8-[(2,4-dichlorophenyl)methylidene]-4-(trifluoromethyl)-3,5,6,7-tetrahydroquinazolin-2-one
SMILESO=c1nc2c(c(C(F)(F)F)[nH]1)CCC/C2=C\c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H11Cl2F3N2O/c17-10-5-4-8(12(18)7-10)6-9-2-1-3-11-13(9)22-15(24)23-14(11)16(19,20)21/h4-7H,1-3H2,(H,22,23,24)/b9-6+
InChIKeyMZNBLGKKPGFARK-RMKNXTFCSA-N
MW375.18 g/mol
LogP4.97
Rot. Bonds1

About (8E)-8-[(2,4-dichlorophenyl)methylidene]-4-(trifluoromethyl)-3,5,6,7-tetrahydroquinazolin-2-one

(8E)-8-[(2,4-dichlorophenyl)methylidene]-4-(trifluoromethyl)-3,5,6,7-tetrahydroquinazolin-2-one (PubChem CID 15471254) has the molecular formula C16H11Cl2F3N2O and a molecular weight of 375.18 g/mol. Its IUPAC name is (8E)-8-[(2,4-dichlorophenyl)methylidene]-4-(trifluoromethyl)-3,5,6,7-tetrahydroquinazolin-2-one.

Molecular Properties

Compound Name(8E)-8-[(2,4-dichlorophenyl)methylidene]-4-(trifluoromethyl)-3,5,6,7-tetrahydroquinazolin-2-one
PubChem CID15471254
Molecular FormulaC16H11Cl2F3N2O
Molecular Weight375.18 g/mol
Exact Mass374.02
IUPAC Name(8E)-8-[(2,4-dichlorophenyl)methylidene]-4-(trifluoromethyl)-3,5,6,7-tetrahydroquinazolin-2-one
SMILESO=c1nc2c(c(C(F)(F)F)[nH]1)CCC/C2=C\c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H11Cl2F3N2O/c17-10-5-4-8(12(18)7-10)6-9-2-1-3-11-13(9)22-15(24)23-14(11)16(19,20)21/h4-7H,1-3H2,(H,22,23,24)/b9-6+
InChIKeyMZNBLGKKPGFARK-RMKNXTFCSA-N
XLogP4.97
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.18
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8E)-8-[(2,4-dichlorophenyl)methylidene]-4-(trifluoromethyl)-3,5,6,7-tetrahydroquinazolin-2-one?
The IUPAC name of (8E)-8-[(2,4-dichlorophenyl)methylidene]-4-(trifluoromethyl)-3,5,6,7-tetrahydroquinazolin-2-one (CID 15471254) is (8E)-8-[(2,4-dichlorophenyl)methylidene]-4-(trifluoromethyl)-3,5,6,7-tetrahydroquinazolin-2-one.
What is the SMILES notation for (8E)-8-[(2,4-dichlorophenyl)methylidene]-4-(trifluoromethyl)-3,5,6,7-tetrahydroquinazolin-2-one?
The canonical SMILES for (8E)-8-[(2,4-dichlorophenyl)methylidene]-4-(trifluoromethyl)-3,5,6,7-tetrahydroquinazolin-2-one is O=c1nc2c(c(C(F)(F)F)[nH]1)CCC/C2=C\c1ccc(Cl)cc1Cl.
What is the InChIKey of (8E)-8-[(2,4-dichlorophenyl)methylidene]-4-(trifluoromethyl)-3,5,6,7-tetrahydroquinazolin-2-one?
The InChIKey is MZNBLGKKPGFARK-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H11Cl2F3N2O/c17-10-5-4-8(12(18)7-10)6-9-2-1-3-11-13(9)22-15(24)23-14(11)16(19,20)21/h4-7H,1-3H2,(H,22,23,24)/b9-6+.
What are the key properties of (8E)-8-[(2,4-dichlorophenyl)methylidene]-4-(trifluoromethyl)-3,5,6,7-tetrahydroquinazolin-2-one?
(8E)-8-[(2,4-dichlorophenyl)methylidene]-4-(trifluoromethyl)-3,5,6,7-tetrahydroquinazolin-2-one has a molecular weight of 375.18 g/mol, XLogP of 4.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-8-[(2,4-dichlorophenyl)methylidene]-4-(trifluoromethyl)-3,5,6,7-tetrahydroquinazolin-2-one is sourced from PubChem (CID 15471254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).