2-[3-(1,3-benzoxazol-2-ylmethoxy)phenyl]acetic acid

C16H13NO4 — CID 61398083

IUPAC2-[3-(1,3-benzoxazol-2-ylmethoxy)phenyl]acetic acid
SMILESO=C(O)Cc1cccc(OCc2nc3ccccc3o2)c1
InChIInChI=1S/C16H13NO4/c18-16(19)9-11-4-3-5-12(8-11)20-10-15-17-13-6-1-2-7-14(13)21-15/h1-8H,9-10H2,(H,18,19)
InChIKeyMREJNBHNAMEEJH-UHFFFAOYSA-N
MW283.28 g/mol
LogP3.03
Rot. Bonds5

About 2-[3-(1,3-benzoxazol-2-ylmethoxy)phenyl]acetic acid

2-[3-(1,3-benzoxazol-2-ylmethoxy)phenyl]acetic acid (PubChem CID 61398083) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[3-(1,3-benzoxazol-2-ylmethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(1,3-benzoxazol-2-ylmethoxy)phenyl]acetic acid
PubChem CID61398083
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name2-[3-(1,3-benzoxazol-2-ylmethoxy)phenyl]acetic acid
SMILESO=C(O)Cc1cccc(OCc2nc3ccccc3o2)c1
InChIInChI=1S/C16H13NO4/c18-16(19)9-11-4-3-5-12(8-11)20-10-15-17-13-6-1-2-7-14(13)21-15/h1-8H,9-10H2,(H,18,19)
InChIKeyMREJNBHNAMEEJH-UHFFFAOYSA-N
XLogP3.03
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(1,3-benzoxazol-2-ylmethoxy)phenyl]-N-methylmethanamine
CID 106486021
4-(1,3-benzoxazol-2-ylmethoxy)-2-methylbenzoic acid
CID 107671276
3-(1,3-benzoxazol-2-ylmethoxy)benzonitrile
CID 47118122
2-[(4-phenylphenoxy)methyl]-1,3-benzoxazole
CID 4963555
2-(1,3-benzoxazol-2-ylmethoxy)benzoic acid
CID 43214774
[2-(phenoxymethyl)-1,3-benzoxazol-6-yl]methanol
CID 82357792
4-(1,3-benzoxazol-2-ylmethoxy)aniline
CID 54908622
7-(1,3-benzoxazol-2-ylmethoxy)-4-ethylchromen-2-one
CID 9354998
2-[3-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]acetic acid
CID 61398198
2-[4-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]acetic acid
CID 64929354
[4-(1,3-benzoxazol-2-ylmethoxy)-2-chlorophenyl] N-methylcarbamate
CID 139798240
2-[3-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]acetic acid
CID 61495355

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzoxazol-2-ylmethoxy)phenyl]acetic acid?
The IUPAC name of 2-[3-(1,3-benzoxazol-2-ylmethoxy)phenyl]acetic acid (CID 61398083) is 2-[3-(1,3-benzoxazol-2-ylmethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(1,3-benzoxazol-2-ylmethoxy)phenyl]acetic acid?
The canonical SMILES for 2-[3-(1,3-benzoxazol-2-ylmethoxy)phenyl]acetic acid is O=C(O)Cc1cccc(OCc2nc3ccccc3o2)c1.
What is the InChIKey of 2-[3-(1,3-benzoxazol-2-ylmethoxy)phenyl]acetic acid?
The InChIKey is MREJNBHNAMEEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c18-16(19)9-11-4-3-5-12(8-11)20-10-15-17-13-6-1-2-7-14(13)21-15/h1-8H,9-10H2,(H,18,19).
What are the key properties of 2-[3-(1,3-benzoxazol-2-ylmethoxy)phenyl]acetic acid?
2-[3-(1,3-benzoxazol-2-ylmethoxy)phenyl]acetic acid has a molecular weight of 283.28 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzoxazol-2-ylmethoxy)phenyl]acetic acid is sourced from PubChem (CID 61398083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).