[5-[2-(5-benzhydryl-1,2-oxazol-3-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl] acetate

C30H27NO3 — CID 57234716

IUPAC[5-[2-(5-benzhydryl-1,2-oxazol-3-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl] acetate
SMILESCC(=O)Oc1cccc2c1CCCC2=CCc1cc(C(c2ccccc2)c2ccccc2)on1
InChIInChI=1S/C30H27NO3/c1-21(32)33-28-17-9-15-26-22(14-8-16-27(26)28)18-19-25-20-29(34-31-25)30(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-7,9-13,15,17-18,20,30H,8,14,16,19H2,1H3
InChIKeyAWSNBBIZHWMGIA-UHFFFAOYSA-N
MW449.55 g/mol
LogP6.74
Rot. Bonds6

About [5-[2-(5-benzhydryl-1,2-oxazol-3-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl] acetate

[5-[2-(5-benzhydryl-1,2-oxazol-3-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl] acetate (PubChem CID 57234716) has the molecular formula C30H27NO3 and a molecular weight of 449.55 g/mol. Its IUPAC name is [5-[2-(5-benzhydryl-1,2-oxazol-3-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[5-[2-(5-benzhydryl-1,2-oxazol-3-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl] acetate
PubChem CID57234716
Molecular FormulaC30H27NO3
Molecular Weight449.55 g/mol
Exact Mass449.20
IUPAC Name[5-[2-(5-benzhydryl-1,2-oxazol-3-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl] acetate
SMILESCC(=O)Oc1cccc2c1CCCC2=CCc1cc(C(c2ccccc2)c2ccccc2)on1
InChIInChI=1S/C30H27NO3/c1-21(32)33-28-17-9-15-26-22(14-8-16-27(26)28)18-19-25-20-29(34-31-25)30(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-7,9-13,15,17-18,20,30H,8,14,16,19H2,1H3
InChIKeyAWSNBBIZHWMGIA-UHFFFAOYSA-N
XLogP6.74
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Methylphenyl 5-(3,4-dimethylphenyl)-1,2-oxazole-3-carboxylate
CID 16015759
5-[3-[4-(3-Methoxyphenyl)-2,6-dimethyl-phenoxy]propyl]-3-methyl-isoxazole
CID 515983
4-(Methylethyl)phenyl 5-phenylisoxazole-3-carboxylate
CID 16015576
5-[3-[2,6-Dimethyl-4-(4-phenylphenyl)phenoxy]propyl]-3-methyl-1,2-oxazole
CID 44427662
5-[3-[2,6-Dimethyl-4-(2-methylphenyl)phenoxy]propyl]-3-methyl-1,2-oxazole
CID 44427665
5-[3-(2,6-Dimethyl-4-naphthalen-1-ylphenoxy)propyl]-3-methyl-1,2-oxazole
CID 44427666
5-[(2,3-Dimethylphenoxy)methyl]-3-phenyl-1,2-oxazole
CID 1484372
[4-[2-[3-[2-(4-Acetyloxy-3-methoxyphenyl)ethyl]-1,2-oxazol-5-yl]ethyl]-2-methoxyphenyl] acetate
CID 101366802
Ethyl 5-(3-benzyloxyphenyl)isoxazole-3-carboxylate
CID 44819191
Ethyl 5-[3-[(3-methoxyphenyl)methoxy]phenyl]isoxazole-3-carboxylate
CID 44819534
5-[7-(4-Isopropylphenoxy)heptyl]-3-methyl-isoxazole
CID 5271201
Ethyl 3-[7-(3-methylisoxazol-5-yl)heptoxy]benzoate
CID 5271202

Frequently Asked Questions

What is the IUPAC name of [5-[2-(5-benzhydryl-1,2-oxazol-3-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl] acetate?
The IUPAC name of [5-[2-(5-benzhydryl-1,2-oxazol-3-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl] acetate (CID 57234716) is [5-[2-(5-benzhydryl-1,2-oxazol-3-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl] acetate.
What is the SMILES notation for [5-[2-(5-benzhydryl-1,2-oxazol-3-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl] acetate?
The canonical SMILES for [5-[2-(5-benzhydryl-1,2-oxazol-3-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl] acetate is CC(=O)Oc1cccc2c1CCCC2=CCc1cc(C(c2ccccc2)c2ccccc2)on1.
What is the InChIKey of [5-[2-(5-benzhydryl-1,2-oxazol-3-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl] acetate?
The InChIKey is AWSNBBIZHWMGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO3/c1-21(32)33-28-17-9-15-26-22(14-8-16-27(26)28)18-19-25-20-29(34-31-25)30(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-7,9-13,15,17-18,20,30H,8,14,16,19H2,1H3.
What are the key properties of [5-[2-(5-benzhydryl-1,2-oxazol-3-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl] acetate?
[5-[2-(5-benzhydryl-1,2-oxazol-3-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl] acetate has a molecular weight of 449.55 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(5-benzhydryl-1,2-oxazol-3-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl] acetate is sourced from PubChem (CID 57234716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).