(3E)-3-[[3-(4-chlorophenyl)-5-ethynyl-2-methylphenyl]methylidene]azepan-2-one

C22H20ClNO — CID 126661797

IUPAC(3E)-3-[[3-(4-chlorophenyl)-5-ethynyl-2-methylphenyl]methylidene]azepan-2-one
SMILESC#Cc1cc(/C=C2\CCCCNC2=O)c(C)c(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H20ClNO/c1-3-16-12-19(14-18-6-4-5-11-24-22(18)25)15(2)21(13-16)17-7-9-20(23)10-8-17/h1,7-10,12-14H,4-6,11H2,2H3,(H,24,25)/b18-14+
InChIKeyYZEPCAJGSHZJCB-NBVRZTHBSA-N
MW349.86 g/mol
LogP4.98
Rot. Bonds2

About (3E)-3-[[3-(4-chlorophenyl)-5-ethynyl-2-methylphenyl]methylidene]azepan-2-one

(3E)-3-[[3-(4-chlorophenyl)-5-ethynyl-2-methylphenyl]methylidene]azepan-2-one (PubChem CID 126661797) has the molecular formula C22H20ClNO and a molecular weight of 349.86 g/mol. Its IUPAC name is (3E)-3-[[3-(4-chlorophenyl)-5-ethynyl-2-methylphenyl]methylidene]azepan-2-one.

Molecular Properties

Compound Name(3E)-3-[[3-(4-chlorophenyl)-5-ethynyl-2-methylphenyl]methylidene]azepan-2-one
PubChem CID126661797
Molecular FormulaC22H20ClNO
Molecular Weight349.86 g/mol
Exact Mass349.12
IUPAC Name(3E)-3-[[3-(4-chlorophenyl)-5-ethynyl-2-methylphenyl]methylidene]azepan-2-one
SMILESC#Cc1cc(/C=C2\CCCCNC2=O)c(C)c(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H20ClNO/c1-3-16-12-19(14-18-6-4-5-11-24-22(18)25)15(2)21(13-16)17-7-9-20(23)10-8-17/h1,7-10,12-14H,4-6,11H2,2H3,(H,24,25)/b18-14+
InChIKeyYZEPCAJGSHZJCB-NBVRZTHBSA-N
XLogP4.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[3-(4-chlorophenyl)-5-ethynyl-2-methylphenyl]methylidene]azepan-2-one?
The IUPAC name of (3E)-3-[[3-(4-chlorophenyl)-5-ethynyl-2-methylphenyl]methylidene]azepan-2-one (CID 126661797) is (3E)-3-[[3-(4-chlorophenyl)-5-ethynyl-2-methylphenyl]methylidene]azepan-2-one.
What is the SMILES notation for (3E)-3-[[3-(4-chlorophenyl)-5-ethynyl-2-methylphenyl]methylidene]azepan-2-one?
The canonical SMILES for (3E)-3-[[3-(4-chlorophenyl)-5-ethynyl-2-methylphenyl]methylidene]azepan-2-one is C#Cc1cc(/C=C2\CCCCNC2=O)c(C)c(-c2ccc(Cl)cc2)c1.
What is the InChIKey of (3E)-3-[[3-(4-chlorophenyl)-5-ethynyl-2-methylphenyl]methylidene]azepan-2-one?
The InChIKey is YZEPCAJGSHZJCB-NBVRZTHBSA-N. The full InChI is InChI=1S/C22H20ClNO/c1-3-16-12-19(14-18-6-4-5-11-24-22(18)25)15(2)21(13-16)17-7-9-20(23)10-8-17/h1,7-10,12-14H,4-6,11H2,2H3,(H,24,25)/b18-14+.
What are the key properties of (3E)-3-[[3-(4-chlorophenyl)-5-ethynyl-2-methylphenyl]methylidene]azepan-2-one?
(3E)-3-[[3-(4-chlorophenyl)-5-ethynyl-2-methylphenyl]methylidene]azepan-2-one has a molecular weight of 349.86 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[3-(4-chlorophenyl)-5-ethynyl-2-methylphenyl]methylidene]azepan-2-one is sourced from PubChem (CID 126661797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).