2-[7-(4-naphthalen-1-ylphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid

C25H17NO4 — CID 162668013

IUPAC2-[7-(4-naphthalen-1-ylphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
SMILESO=C(O)Cn1c(=O)oc2c(-c3ccc(-c4cccc5ccccc45)cc3)cccc21
InChIInChI=1S/C25H17NO4/c27-23(28)15-26-22-10-4-9-21(24(22)30-25(26)29)18-13-11-17(12-14-18)20-8-3-6-16-5-1-2-7-19(16)20/h1-14H,15H2,(H,27,28)
InChIKeyDEZZNTIHWPDKBB-UHFFFAOYSA-N
MW395.41 g/mol
LogP5.17
Rot. Bonds4

About 2-[7-(4-naphthalen-1-ylphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid

2-[7-(4-naphthalen-1-ylphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid (PubChem CID 162668013) has the molecular formula C25H17NO4 and a molecular weight of 395.41 g/mol. Its IUPAC name is 2-[7-(4-naphthalen-1-ylphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(4-naphthalen-1-ylphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
PubChem CID162668013
Molecular FormulaC25H17NO4
Molecular Weight395.41 g/mol
Exact Mass395.12
IUPAC Name2-[7-(4-naphthalen-1-ylphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
SMILESO=C(O)Cn1c(=O)oc2c(-c3ccc(-c4cccc5ccccc45)cc3)cccc21
InChIInChI=1S/C25H17NO4/c27-23(28)15-26-22-10-4-9-21(24(22)30-25(26)29)18-13-11-17(12-14-18)20-8-3-6-16-5-1-2-7-19(16)20/h1-14H,15H2,(H,27,28)
InChIKeyDEZZNTIHWPDKBB-UHFFFAOYSA-N
XLogP5.17
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.41
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(naphthalen-1-yl)-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetamide
CID 709694
3-[4-[N-(2,4-Dimethylbenzyl)-N-methylamino]butyl]benzo[d]oxazol-2(3H)-one
CID 44248688
N-methyl-2-(2-oxo-7-phenyl-1,3-benzoxazol-3-yl)-N-phenylacetamide
CID 70697414
2-(2-Oxo-7-phenyl-1,3-benzoxazol-3-yl)acetic acid
CID 162644768
2-[7-[4-(Hydroxymethyl)phenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 162645213
2-[2-Oxo-7-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-3-yl]acetic acid
CID 162647189
2-[7-(4-Tert-butylphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 162647489
2-[7-(4-Methoxyphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 162649127
2-[2-oxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzoxazol-3-yl]acetic acid
CID 162649738
2-[2-oxo-8-[(E)-2-(4-phenylphenyl)ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid
CID 162650713
2-[7-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 162652059
2-[2-oxo-5-[(E)-2-phenylethenyl]-1,3-benzoxazol-3-yl]acetic acid
CID 162652865

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-naphthalen-1-ylphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
The IUPAC name of 2-[7-(4-naphthalen-1-ylphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid (CID 162668013) is 2-[7-(4-naphthalen-1-ylphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid.
What is the SMILES notation for 2-[7-(4-naphthalen-1-ylphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
The canonical SMILES for 2-[7-(4-naphthalen-1-ylphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid is O=C(O)Cn1c(=O)oc2c(-c3ccc(-c4cccc5ccccc45)cc3)cccc21.
What is the InChIKey of 2-[7-(4-naphthalen-1-ylphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
The InChIKey is DEZZNTIHWPDKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17NO4/c27-23(28)15-26-22-10-4-9-21(24(22)30-25(26)29)18-13-11-17(12-14-18)20-8-3-6-16-5-1-2-7-19(16)20/h1-14H,15H2,(H,27,28).
What are the key properties of 2-[7-(4-naphthalen-1-ylphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
2-[7-(4-naphthalen-1-ylphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid has a molecular weight of 395.41 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-naphthalen-1-ylphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid is sourced from PubChem (CID 162668013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).