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

C19H18N2O4S — CID 130303707

IUPAC4-[(Z)-1-(dimethylamino)-3-(4-methylsulfonylphenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile
SMILESCN(C)/C=C(\Oc1ccc(C#N)cc1)C(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H18N2O4S/c1-21(2)13-18(25-16-8-4-14(12-20)5-9-16)19(22)15-6-10-17(11-7-15)26(3,23)24/h4-11,13H,1-3H3/b18-13-
InChIKeyOZDQDTXHTGPBAJ-AQTBWJFISA-N
MW370.43 g/mol
LogP2.63
Rot. Bonds6

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

4-[(Z)-1-(dimethylamino)-3-(4-methylsulfonylphenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile (PubChem CID 130303707) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is 4-[(Z)-1-(dimethylamino)-3-(4-methylsulfonylphenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[(Z)-1-(dimethylamino)-3-(4-methylsulfonylphenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile
PubChem CID130303707
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name4-[(Z)-1-(dimethylamino)-3-(4-methylsulfonylphenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile
SMILESCN(C)/C=C(\Oc1ccc(C#N)cc1)C(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H18N2O4S/c1-21(2)13-18(25-16-8-4-14(12-20)5-9-16)19(22)15-6-10-17(11-7-15)26(3,23)24/h4-11,13H,1-3H3/b18-13-
InChIKeyOZDQDTXHTGPBAJ-AQTBWJFISA-N
XLogP2.63
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-1-(dimethylamino)-3-(4-methylsulfonylphenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile?
The IUPAC name of 4-[(Z)-1-(dimethylamino)-3-(4-methylsulfonylphenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile (CID 130303707) is 4-[(Z)-1-(dimethylamino)-3-(4-methylsulfonylphenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile.
What is the SMILES notation for 4-[(Z)-1-(dimethylamino)-3-(4-methylsulfonylphenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile?
The canonical SMILES for 4-[(Z)-1-(dimethylamino)-3-(4-methylsulfonylphenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile is CN(C)/C=C(\Oc1ccc(C#N)cc1)C(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-[(Z)-1-(dimethylamino)-3-(4-methylsulfonylphenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile?
The InChIKey is OZDQDTXHTGPBAJ-AQTBWJFISA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-21(2)13-18(25-16-8-4-14(12-20)5-9-16)19(22)15-6-10-17(11-7-15)26(3,23)24/h4-11,13H,1-3H3/b18-13-.
What are the key properties of 4-[(Z)-1-(dimethylamino)-3-(4-methylsulfonylphenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile?
4-[(Z)-1-(dimethylamino)-3-(4-methylsulfonylphenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile has a molecular weight of 370.43 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-(dimethylamino)-3-(4-methylsulfonylphenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile is sourced from PubChem (CID 130303707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).