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

C24H21NO3 — CID 4016704

IUPAC2-(4-butoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
SMILESCCCCOc1ccc(C2=NC(=Cc3cccc4ccccc34)C(=O)O2)cc1
InChIInChI=1S/C24H21NO3/c1-2-3-15-27-20-13-11-18(12-14-20)23-25-22(24(26)28-23)16-19-9-6-8-17-7-4-5-10-21(17)19/h4-14,16H,2-3,15H2,1H3
InChIKeyXBADBQWOCLSEKT-UHFFFAOYSA-N
MW371.44 g/mol
LogP5.36
Rot. Bonds6

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

2-(4-butoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one (PubChem CID 4016704) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
PubChem CID4016704
Molecular FormulaC24H21NO3
Molecular Weight371.44 g/mol
Exact Mass371.15
IUPAC Name2-(4-butoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
SMILESCCCCOc1ccc(C2=NC(=Cc3cccc4ccccc34)C(=O)O2)cc1
InChIInChI=1S/C24H21NO3/c1-2-3-15-27-20-13-11-18(12-14-20)23-25-22(24(26)28-23)16-19-9-6-8-17-7-4-5-10-21(17)19/h4-14,16H,2-3,15H2,1H3
InChIKeyXBADBQWOCLSEKT-UHFFFAOYSA-N
XLogP5.36
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one?
The IUPAC name of 2-(4-butoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one (CID 4016704) is 2-(4-butoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for 2-(4-butoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one?
The canonical SMILES for 2-(4-butoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one is CCCCOc1ccc(C2=NC(=Cc3cccc4ccccc34)C(=O)O2)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one?
The InChIKey is XBADBQWOCLSEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3/c1-2-3-15-27-20-13-11-18(12-14-20)23-25-22(24(26)28-23)16-19-9-6-8-17-7-4-5-10-21(17)19/h4-14,16H,2-3,15H2,1H3.
What are the key properties of 2-(4-butoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one?
2-(4-butoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one has a molecular weight of 371.44 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 4016704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).