4-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxybenzonitrile

C18H15ClN2O2 — CID 121314322

IUPAC4-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxybenzonitrile
SMILESCN(C)/C=C(\Oc1ccc(C#N)cc1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C18H15ClN2O2/c1-21(2)12-17(18(22)14-4-3-5-15(19)10-14)23-16-8-6-13(11-20)7-9-16/h3-10,12H,1-2H3/b17-12-
InChIKeyYJHLOOJXXMBDQA-ATVHPVEESA-N
MW326.78 g/mol
LogP3.88
Rot. Bonds5

About 4-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxybenzonitrile

4-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxybenzonitrile (PubChem CID 121314322) has the molecular formula C18H15ClN2O2 and a molecular weight of 326.78 g/mol. Its IUPAC name is 4-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxybenzonitrile
PubChem CID121314322
Molecular FormulaC18H15ClN2O2
Molecular Weight326.78 g/mol
Exact Mass326.08
IUPAC Name4-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxybenzonitrile
SMILESCN(C)/C=C(\Oc1ccc(C#N)cc1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C18H15ClN2O2/c1-21(2)12-17(18(22)14-4-3-5-15(19)10-14)23-16-8-6-13(11-20)7-9-16/h3-10,12H,1-2H3/b17-12-
InChIKeyYJHLOOJXXMBDQA-ATVHPVEESA-N
XLogP3.88
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxybenzonitrile?
The IUPAC name of 4-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxybenzonitrile (CID 121314322) is 4-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxybenzonitrile.
What is the SMILES notation for 4-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxybenzonitrile?
The canonical SMILES for 4-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxybenzonitrile is CN(C)/C=C(\Oc1ccc(C#N)cc1)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 4-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxybenzonitrile?
The InChIKey is YJHLOOJXXMBDQA-ATVHPVEESA-N. The full InChI is InChI=1S/C18H15ClN2O2/c1-21(2)12-17(18(22)14-4-3-5-15(19)10-14)23-16-8-6-13(11-20)7-9-16/h3-10,12H,1-2H3/b17-12-.
What are the key properties of 4-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxybenzonitrile?
4-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxybenzonitrile has a molecular weight of 326.78 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxybenzonitrile is sourced from PubChem (CID 121314322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).