2-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetic acid

C16H13NO4 — CID 82036585

IUPAC2-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetic acid
SMILESCOc1ccc(-c2nc3cc(CC(=O)O)ccc3o2)cc1
InChIInChI=1S/C16H13NO4/c1-20-12-5-3-11(4-6-12)16-17-13-8-10(9-15(18)19)2-7-14(13)21-16/h2-8H,9H2,1H3,(H,18,19)
InChIKeyANHMYRPCGXMUGN-UHFFFAOYSA-N
MW283.28 g/mol
LogP3.13
Rot. Bonds4

About 2-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetic acid

2-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetic acid (PubChem CID 82036585) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetic acid
PubChem CID82036585
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name2-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetic acid
SMILESCOc1ccc(-c2nc3cc(CC(=O)O)ccc3o2)cc1
InChIInChI=1S/C16H13NO4/c1-20-12-5-3-11(4-6-12)16-17-13-8-10(9-15(18)19)2-7-14(13)21-16/h2-8H,9H2,1H3,(H,18,19)
InChIKeyANHMYRPCGXMUGN-UHFFFAOYSA-N
XLogP3.13
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetic acid;methane
CID 66706315
N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 1146260
2-(2-methyl-1,3-benzoxazol-5-yl)acetic acid
CID 1478196
2-[2-[4-[[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetic acid
CID 135341099
2-[2-[4-[[N'-[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamimidoyl]amino]phenyl]-1,3-benzoxazol-5-yl]acetic acid
CID 142438524
4-ethyl-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 29243131
2-[2-[3-[[3-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamoylamino]phenyl]-1,3-benzoxazol-5-yl]acetic acid
CID 135341108
2-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenoxy]acetamide
CID 91678694
N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-2-methylpropanamide
CID 5017704
[2-(4-methoxyphenyl)-1,3-benzoxazol-6-yl]methanol
CID 15629818
4-methoxy-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5017384
N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-2-phenoxyacetamide
CID 4679023

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetic acid (CID 82036585) is 2-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetic acid is COc1ccc(-c2nc3cc(CC(=O)O)ccc3o2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetic acid?
The InChIKey is ANHMYRPCGXMUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-20-12-5-3-11(4-6-12)16-17-13-8-10(9-15(18)19)2-7-14(13)21-16/h2-8H,9H2,1H3,(H,18,19).
What are the key properties of 2-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetic acid?
2-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetic acid has a molecular weight of 283.28 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetic acid is sourced from PubChem (CID 82036585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).