2-(3,4-dimethoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one

C22H17NO4 — CID 1108514

IUPAC2-(3,4-dimethoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
SMILESCOc1ccc(C2=NC(=Cc3cccc4ccccc34)C(=O)O2)cc1OC
InChIInChI=1S/C22H17NO4/c1-25-19-11-10-16(13-20(19)26-2)21-23-18(22(24)27-21)12-15-8-5-7-14-6-3-4-9-17(14)15/h3-13H,1-2H3
InChIKeyYEDGPUANHURMPE-UHFFFAOYSA-N
MW359.38 g/mol
LogP4.20
Rot. Bonds4

About 2-(3,4-dimethoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one

2-(3,4-dimethoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one (PubChem CID 1108514) has the molecular formula C22H17NO4 and a molecular weight of 359.38 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
PubChem CID1108514
Molecular FormulaC22H17NO4
Molecular Weight359.38 g/mol
Exact Mass359.12
IUPAC Name2-(3,4-dimethoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
SMILESCOc1ccc(C2=NC(=Cc3cccc4ccccc34)C(=O)O2)cc1OC
InChIInChI=1S/C22H17NO4/c1-25-19-11-10-16(13-20(19)26-2)21-23-18(22(24)27-21)12-15-8-5-7-14-6-3-4-9-17(14)15/h3-13H,1-2H3
InChIKeyYEDGPUANHURMPE-UHFFFAOYSA-N
XLogP4.20
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 54.20
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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Related Compounds

(4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 9313690
(4Z)-2-(4-methoxy-3-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 9312852
2-(3,4-dimethoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4516440
2-(3,4-dimethoxyphenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4132107
(4Z)-2-naphthalen-2-yl-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 19674503
(4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one
CID 46368712
2-(3,4-dimethoxyphenyl)-4-[(1-methylindol-3-yl)methylidene]-1,3-oxazol-5-one
CID 73399454
(4Z)-4-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674957
(4Z)-4-[(2-methoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 9313262
(4E)-2-(3,4-dimethoxyphenyl)-4-[(2-methoxy-5-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 8902893
2-(4-fluorophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 3109273
2-(3,4-diethoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4297611

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one (CID 1108514) is 2-(3,4-dimethoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one is COc1ccc(C2=NC(=Cc3cccc4ccccc34)C(=O)O2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one?
The InChIKey is YEDGPUANHURMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4/c1-25-19-11-10-16(13-20(19)26-2)21-23-18(22(24)27-21)12-15-8-5-7-14-6-3-4-9-17(14)15/h3-13H,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one?
2-(3,4-dimethoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one has a molecular weight of 359.38 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 1108514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).