3-(2-naphthalen-2-yl-2-oxoethyl)-2-oxo-1,3-benzoxazole-5-carbonitrile

C20H12N2O3 — CID 155555839

IUPAC3-(2-naphthalen-2-yl-2-oxoethyl)-2-oxo-1,3-benzoxazole-5-carbonitrile
SMILESN#Cc1ccc2oc(=O)n(CC(=O)c3ccc4ccccc4c3)c2c1
InChIInChI=1S/C20H12N2O3/c21-11-13-5-8-19-17(9-13)22(20(24)25-19)12-18(23)16-7-6-14-3-1-2-4-15(14)10-16/h1-10H,12H2
InChIKeyAKROULLKQHLOPN-UHFFFAOYSA-N
MW328.33 g/mol
LogP3.50
Rot. Bonds3

About 3-(2-naphthalen-2-yl-2-oxoethyl)-2-oxo-1,3-benzoxazole-5-carbonitrile

3-(2-naphthalen-2-yl-2-oxoethyl)-2-oxo-1,3-benzoxazole-5-carbonitrile (PubChem CID 155555839) has the molecular formula C20H12N2O3 and a molecular weight of 328.33 g/mol. Its IUPAC name is 3-(2-naphthalen-2-yl-2-oxoethyl)-2-oxo-1,3-benzoxazole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-naphthalen-2-yl-2-oxoethyl)-2-oxo-1,3-benzoxazole-5-carbonitrile
PubChem CID155555839
Molecular FormulaC20H12N2O3
Molecular Weight328.33 g/mol
Exact Mass328.08
IUPAC Name3-(2-naphthalen-2-yl-2-oxoethyl)-2-oxo-1,3-benzoxazole-5-carbonitrile
SMILESN#Cc1ccc2oc(=O)n(CC(=O)c3ccc4ccccc4c3)c2c1
InChIInChI=1S/C20H12N2O3/c21-11-13-5-8-19-17(9-13)22(20(24)25-19)12-18(23)16-7-6-14-3-1-2-4-15(14)10-16/h1-10H,12H2
InChIKeyAKROULLKQHLOPN-UHFFFAOYSA-N
XLogP3.50
TPSA76.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
CID 83756696
methyl 3-(cyanomethyl)-2-oxo-1,3-benzoxazole-5-carboxylate
CID 46786351
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7401009
1,4-dinaphthalen-2-ylbutane-1,4-dione
CID 593323
N-cyano-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 79194815
4-[(5-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
CID 43447883
4-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carboxylic acid
CID 123739597
2-[2-oxo-5-(piperazine-1-carbonyl)-1,3-benzoxazol-3-yl]acetamide
CID 82062931
2-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
CID 82344597
2-[2-oxo-5-(piperidine-1-carbonyl)-1,3-benzoxazol-3-yl]acetic acid
CID 20956124
4-(2-indazol-1-ylacetyl)benzonitrile
CID 62141504
6-[1-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122248830

Frequently Asked Questions

What is the IUPAC name of 3-(2-naphthalen-2-yl-2-oxoethyl)-2-oxo-1,3-benzoxazole-5-carbonitrile?
The IUPAC name of 3-(2-naphthalen-2-yl-2-oxoethyl)-2-oxo-1,3-benzoxazole-5-carbonitrile (CID 155555839) is 3-(2-naphthalen-2-yl-2-oxoethyl)-2-oxo-1,3-benzoxazole-5-carbonitrile.
What is the SMILES notation for 3-(2-naphthalen-2-yl-2-oxoethyl)-2-oxo-1,3-benzoxazole-5-carbonitrile?
The canonical SMILES for 3-(2-naphthalen-2-yl-2-oxoethyl)-2-oxo-1,3-benzoxazole-5-carbonitrile is N#Cc1ccc2oc(=O)n(CC(=O)c3ccc4ccccc4c3)c2c1.
What is the InChIKey of 3-(2-naphthalen-2-yl-2-oxoethyl)-2-oxo-1,3-benzoxazole-5-carbonitrile?
The InChIKey is AKROULLKQHLOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O3/c21-11-13-5-8-19-17(9-13)22(20(24)25-19)12-18(23)16-7-6-14-3-1-2-4-15(14)10-16/h1-10H,12H2.
What are the key properties of 3-(2-naphthalen-2-yl-2-oxoethyl)-2-oxo-1,3-benzoxazole-5-carbonitrile?
3-(2-naphthalen-2-yl-2-oxoethyl)-2-oxo-1,3-benzoxazole-5-carbonitrile has a molecular weight of 328.33 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-naphthalen-2-yl-2-oxoethyl)-2-oxo-1,3-benzoxazole-5-carbonitrile is sourced from PubChem (CID 155555839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).