(4Z)-2-[2-(4-chlorophenoxy)-3-pyridinyl]-4-(dimethylaminomethylidene)-1,3-oxazol-5-one

C17H14ClN3O3 — CID 2801110

IUPAC(4Z)-2-[2-(4-chlorophenoxy)-3-pyridinyl]-4-(dimethylaminomethylidene)-1,3-oxazol-5-one
SMILESCN(C)/C=C1\N=C(c2cccnc2Oc2ccc(Cl)cc2)OC1=O
InChIInChI=1S/C17H14ClN3O3/c1-21(2)10-14-17(22)24-16(20-14)13-4-3-9-19-15(13)23-12-7-5-11(18)6-8-12/h3-10H,1-2H3/b14-10-
InChIKeyROVLKLLVKDAQDC-UVTDQMKNSA-N
MW343.77 g/mol
LogP3.23
Rot. Bonds4

About (4Z)-2-[2-(4-chlorophenoxy)-3-pyridinyl]-4-(dimethylaminomethylidene)-1,3-oxazol-5-one

(4Z)-2-[2-(4-chlorophenoxy)-3-pyridinyl]-4-(dimethylaminomethylidene)-1,3-oxazol-5-one (PubChem CID 2801110) has the molecular formula C17H14ClN3O3 and a molecular weight of 343.77 g/mol. Its IUPAC name is (4Z)-2-[2-(4-chlorophenoxy)-3-pyridinyl]-4-(dimethylaminomethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-[2-(4-chlorophenoxy)-3-pyridinyl]-4-(dimethylaminomethylidene)-1,3-oxazol-5-one
PubChem CID2801110
Molecular FormulaC17H14ClN3O3
Molecular Weight343.77 g/mol
Exact Mass343.07
IUPAC Name(4Z)-2-[2-(4-chlorophenoxy)-3-pyridinyl]-4-(dimethylaminomethylidene)-1,3-oxazol-5-one
SMILESCN(C)/C=C1\N=C(c2cccnc2Oc2ccc(Cl)cc2)OC1=O
InChIInChI=1S/C17H14ClN3O3/c1-21(2)10-14-17(22)24-16(20-14)13-4-3-9-19-15(13)23-12-7-5-11(18)6-8-12/h3-10H,1-2H3/b14-10-
InChIKeyROVLKLLVKDAQDC-UVTDQMKNSA-N
XLogP3.23
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4Z)-2-[2-(4-chlorophenoxy)-3-pyridinyl]-4-(dimethylaminomethylidene)-1,3-oxazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-[2-(4-chlorophenoxy)-3-pyridinyl]-4-(dimethylaminomethylidene)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-[2-(4-chlorophenoxy)-3-pyridinyl]-4-(dimethylaminomethylidene)-1,3-oxazol-5-one (CID 2801110) is (4Z)-2-[2-(4-chlorophenoxy)-3-pyridinyl]-4-(dimethylaminomethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-[2-(4-chlorophenoxy)-3-pyridinyl]-4-(dimethylaminomethylidene)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-[2-(4-chlorophenoxy)-3-pyridinyl]-4-(dimethylaminomethylidene)-1,3-oxazol-5-one is CN(C)/C=C1\N=C(c2cccnc2Oc2ccc(Cl)cc2)OC1=O.
What is the InChIKey of (4Z)-2-[2-(4-chlorophenoxy)-3-pyridinyl]-4-(dimethylaminomethylidene)-1,3-oxazol-5-one?
The InChIKey is ROVLKLLVKDAQDC-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H14ClN3O3/c1-21(2)10-14-17(22)24-16(20-14)13-4-3-9-19-15(13)23-12-7-5-11(18)6-8-12/h3-10H,1-2H3/b14-10-.
What are the key properties of (4Z)-2-[2-(4-chlorophenoxy)-3-pyridinyl]-4-(dimethylaminomethylidene)-1,3-oxazol-5-one?
(4Z)-2-[2-(4-chlorophenoxy)-3-pyridinyl]-4-(dimethylaminomethylidene)-1,3-oxazol-5-one has a molecular weight of 343.77 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-[2-(4-chlorophenoxy)-3-pyridinyl]-4-(dimethylaminomethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 2801110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).