(Z)-3-[3-(2-chloro-3-methoxyphenyl)-4-methyl-1,2-oxazol-5-yl]-4-(dimethylamino)but-3-en-2-one

C17H19ClN2O3 — CID 167186418

IUPAC(Z)-3-[3-(2-chloro-3-methoxyphenyl)-4-methyl-1,2-oxazol-5-yl]-4-(dimethylamino)but-3-en-2-one
SMILESCOc1cccc(-c2noc(/C(=C/N(C)C)C(C)=O)c2C)c1Cl
InChIInChI=1S/C17H19ClN2O3/c1-10-16(12-7-6-8-14(22-5)15(12)18)19-23-17(10)13(11(2)21)9-20(3)4/h6-9H,1-5H3/b13-9+
InChIKeySTFYZGJDOUASKA-UKTHLTGXSA-N
MW334.80 g/mol
LogP3.80
Rot. Bonds5

About (Z)-3-[3-(2-chloro-3-methoxyphenyl)-4-methyl-1,2-oxazol-5-yl]-4-(dimethylamino)but-3-en-2-one

(Z)-3-[3-(2-chloro-3-methoxyphenyl)-4-methyl-1,2-oxazol-5-yl]-4-(dimethylamino)but-3-en-2-one (PubChem CID 167186418) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is (Z)-3-[3-(2-chloro-3-methoxyphenyl)-4-methyl-1,2-oxazol-5-yl]-4-(dimethylamino)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-[3-(2-chloro-3-methoxyphenyl)-4-methyl-1,2-oxazol-5-yl]-4-(dimethylamino)but-3-en-2-one
PubChem CID167186418
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Name(Z)-3-[3-(2-chloro-3-methoxyphenyl)-4-methyl-1,2-oxazol-5-yl]-4-(dimethylamino)but-3-en-2-one
SMILESCOc1cccc(-c2noc(/C(=C/N(C)C)C(C)=O)c2C)c1Cl
InChIInChI=1S/C17H19ClN2O3/c1-10-16(12-7-6-8-14(22-5)15(12)18)19-23-17(10)13(11(2)21)9-20(3)4/h6-9H,1-5H3/b13-9+
InChIKeySTFYZGJDOUASKA-UKTHLTGXSA-N
XLogP3.80
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-(2-chloro-3-methoxyphenyl)-4-methyl-1,2-oxazol-5-yl]-4-(dimethylamino)but-3-en-2-one?
The IUPAC name of (Z)-3-[3-(2-chloro-3-methoxyphenyl)-4-methyl-1,2-oxazol-5-yl]-4-(dimethylamino)but-3-en-2-one (CID 167186418) is (Z)-3-[3-(2-chloro-3-methoxyphenyl)-4-methyl-1,2-oxazol-5-yl]-4-(dimethylamino)but-3-en-2-one.
What is the SMILES notation for (Z)-3-[3-(2-chloro-3-methoxyphenyl)-4-methyl-1,2-oxazol-5-yl]-4-(dimethylamino)but-3-en-2-one?
The canonical SMILES for (Z)-3-[3-(2-chloro-3-methoxyphenyl)-4-methyl-1,2-oxazol-5-yl]-4-(dimethylamino)but-3-en-2-one is COc1cccc(-c2noc(/C(=C/N(C)C)C(C)=O)c2C)c1Cl.
What is the InChIKey of (Z)-3-[3-(2-chloro-3-methoxyphenyl)-4-methyl-1,2-oxazol-5-yl]-4-(dimethylamino)but-3-en-2-one?
The InChIKey is STFYZGJDOUASKA-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c1-10-16(12-7-6-8-14(22-5)15(12)18)19-23-17(10)13(11(2)21)9-20(3)4/h6-9H,1-5H3/b13-9+.
What are the key properties of (Z)-3-[3-(2-chloro-3-methoxyphenyl)-4-methyl-1,2-oxazol-5-yl]-4-(dimethylamino)but-3-en-2-one?
(Z)-3-[3-(2-chloro-3-methoxyphenyl)-4-methyl-1,2-oxazol-5-yl]-4-(dimethylamino)but-3-en-2-one has a molecular weight of 334.80 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-(2-chloro-3-methoxyphenyl)-4-methyl-1,2-oxazol-5-yl]-4-(dimethylamino)but-3-en-2-one is sourced from PubChem (CID 167186418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).