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

C18H17N3O3 — CID 2801111

IUPAC(4Z)-4-(dimethylaminomethylidene)-2-[2-(4-methylphenoxy)-3-pyridinyl]-1,3-oxazol-5-one
SMILESCc1ccc(Oc2ncccc2C2=N/C(=C\N(C)C)C(=O)O2)cc1
InChIInChI=1S/C18H17N3O3/c1-12-6-8-13(9-7-12)23-16-14(5-4-10-19-16)17-20-15(11-21(2)3)18(22)24-17/h4-11H,1-3H3/b15-11-
InChIKeyWZZZOPBXQDVNDB-PTNGSMBKSA-N
MW323.35 g/mol
LogP2.89
Rot. Bonds4

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

(4Z)-4-(dimethylaminomethylidene)-2-[2-(4-methylphenoxy)-3-pyridinyl]-1,3-oxazol-5-one (PubChem CID 2801111) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is (4Z)-4-(dimethylaminomethylidene)-2-[2-(4-methylphenoxy)-3-pyridinyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-(dimethylaminomethylidene)-2-[2-(4-methylphenoxy)-3-pyridinyl]-1,3-oxazol-5-one
PubChem CID2801111
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name(4Z)-4-(dimethylaminomethylidene)-2-[2-(4-methylphenoxy)-3-pyridinyl]-1,3-oxazol-5-one
SMILESCc1ccc(Oc2ncccc2C2=N/C(=C\N(C)C)C(=O)O2)cc1
InChIInChI=1S/C18H17N3O3/c1-12-6-8-13(9-7-12)23-16-14(5-4-10-19-16)17-20-15(11-21(2)3)18(22)24-17/h4-11H,1-3H3/b15-11-
InChIKeyWZZZOPBXQDVNDB-PTNGSMBKSA-N
XLogP2.89
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (4Z)-4-(dimethylaminomethylidene)-2-[2-(4-methylphenoxy)-3-pyridinyl]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-(dimethylaminomethylidene)-2-[2-(4-methylphenoxy)-3-pyridinyl]-1,3-oxazol-5-one (CID 2801111) is (4Z)-4-(dimethylaminomethylidene)-2-[2-(4-methylphenoxy)-3-pyridinyl]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-(dimethylaminomethylidene)-2-[2-(4-methylphenoxy)-3-pyridinyl]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-(dimethylaminomethylidene)-2-[2-(4-methylphenoxy)-3-pyridinyl]-1,3-oxazol-5-one is Cc1ccc(Oc2ncccc2C2=N/C(=C\N(C)C)C(=O)O2)cc1.
What is the InChIKey of (4Z)-4-(dimethylaminomethylidene)-2-[2-(4-methylphenoxy)-3-pyridinyl]-1,3-oxazol-5-one?
The InChIKey is WZZZOPBXQDVNDB-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-12-6-8-13(9-7-12)23-16-14(5-4-10-19-16)17-20-15(11-21(2)3)18(22)24-17/h4-11H,1-3H3/b15-11-.
What are the key properties of (4Z)-4-(dimethylaminomethylidene)-2-[2-(4-methylphenoxy)-3-pyridinyl]-1,3-oxazol-5-one?
(4Z)-4-(dimethylaminomethylidene)-2-[2-(4-methylphenoxy)-3-pyridinyl]-1,3-oxazol-5-one has a molecular weight of 323.35 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(dimethylaminomethylidene)-2-[2-(4-methylphenoxy)-3-pyridinyl]-1,3-oxazol-5-one is sourced from PubChem (CID 2801111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).