2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid

C21H13BrClNO4 — CID 23540518

IUPAC2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid
SMILESO=C(O)C(Oc1ccc(Cl)cc1-c1nc2ccccc2o1)c1ccc(Br)cc1
InChIInChI=1S/C21H13BrClNO4/c22-13-7-5-12(6-8-13)19(21(25)26)27-17-10-9-14(23)11-15(17)20-24-16-3-1-2-4-18(16)28-20/h1-11,19H,(H,25,26)
InChIKeyJMKPZWBJLDJHJZ-UHFFFAOYSA-N
MW458.70 g/mol
LogP6.12
Rot. Bonds5

About 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid

2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid (PubChem CID 23540518) has the molecular formula C21H13BrClNO4 and a molecular weight of 458.70 g/mol. Its IUPAC name is 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid.

Molecular Properties

Compound Name2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid
PubChem CID23540518
Molecular FormulaC21H13BrClNO4
Molecular Weight458.70 g/mol
Exact Mass456.97
IUPAC Name2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid
SMILESO=C(O)C(Oc1ccc(Cl)cc1-c1nc2ccccc2o1)c1ccc(Br)cc1
InChIInChI=1S/C21H13BrClNO4/c22-13-7-5-12(6-8-13)19(21(25)26)27-17-10-9-14(23)11-15(17)20-24-16-3-1-2-4-18(16)28-20/h1-11,19H,(H,25,26)
InChIKeyJMKPZWBJLDJHJZ-UHFFFAOYSA-N
XLogP6.12
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.70
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;ethane
CID 142810900
ethyl 2-[2-(1,3-benzoxazol-2-yl)-4-bromophenoxy]-2-phenylacetate
CID 23540864
2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid
CID 23540581
2-[4-[4-[2-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenoxy]-2-phenylacetic acid
CID 68982927
2-[2-(1,3-benzoxazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(3-methylphenyl)acetic acid
CID 142810744
2-(2-bromo-4-chlorophenoxy)-2-phenylacetic acid
CID 22683110
ethyl 2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(3-chlorophenyl)acetate
CID 23540851
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetate
CID 23540738
(2S)-2-(2,4-dichlorophenoxy)-2-phenylacetic acid
CID 42233563
(2R)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;(2S)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid
CID 159533564
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 2953604
(2R)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 2200168

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid?
The IUPAC name of 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid (CID 23540518) is 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid.
What is the SMILES notation for 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid?
The canonical SMILES for 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid is O=C(O)C(Oc1ccc(Cl)cc1-c1nc2ccccc2o1)c1ccc(Br)cc1.
What is the InChIKey of 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid?
The InChIKey is JMKPZWBJLDJHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrClNO4/c22-13-7-5-12(6-8-13)19(21(25)26)27-17-10-9-14(23)11-15(17)20-24-16-3-1-2-4-18(16)28-20/h1-11,19H,(H,25,26).
What are the key properties of 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid?
2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid has a molecular weight of 458.70 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid is sourced from PubChem (CID 23540518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).