2-[4-(6-bromo-1,2-benzoxazol-3-yl)-2,3-dichlorophenoxy]acetic acid

C15H8BrCl2NO4 — CID 20533977

IUPAC2-[4-(6-bromo-1,2-benzoxazol-3-yl)-2,3-dichlorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2noc3cc(Br)ccc23)c(Cl)c1Cl
InChIInChI=1S/C15H8BrCl2NO4/c16-7-1-2-8-11(5-7)23-19-15(8)9-3-4-10(14(18)13(9)17)22-6-12(20)21/h1-5H,6H2,(H,20,21)
InChIKeyRQFGTWSTFZJTRH-UHFFFAOYSA-N
MW417.04 g/mol
LogP5.03
Rot. Bonds4

About 2-[4-(6-bromo-1,2-benzoxazol-3-yl)-2,3-dichlorophenoxy]acetic acid

2-[4-(6-bromo-1,2-benzoxazol-3-yl)-2,3-dichlorophenoxy]acetic acid (PubChem CID 20533977) has the molecular formula C15H8BrCl2NO4 and a molecular weight of 417.04 g/mol. Its IUPAC name is 2-[4-(6-bromo-1,2-benzoxazol-3-yl)-2,3-dichlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(6-bromo-1,2-benzoxazol-3-yl)-2,3-dichlorophenoxy]acetic acid
PubChem CID20533977
Molecular FormulaC15H8BrCl2NO4
Molecular Weight417.04 g/mol
Exact Mass414.90
IUPAC Name2-[4-(6-bromo-1,2-benzoxazol-3-yl)-2,3-dichlorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2noc3cc(Br)ccc23)c(Cl)c1Cl
InChIInChI=1S/C15H8BrCl2NO4/c16-7-1-2-8-11(5-7)23-19-15(8)9-3-4-10(14(18)13(9)17)22-6-12(20)21/h1-5H,6H2,(H,20,21)
InChIKeyRQFGTWSTFZJTRH-UHFFFAOYSA-N
XLogP5.03
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.04
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[7-chloro-3-(4-hydroxyphenyl)-1,2-benzoxazol-6-yl]oxy]acetic acid
CID 135575487
2-[4-bromo-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]acetic acid
CID 11575105
2-[2,3-dichloro-4-(5-cyano-3-ethyl-6-methoxy-2-pyridinyl)phenoxy]acetic acid
CID 10762374
2-[[3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetic acid
CID 13015739
2-(2,3-dichloro-4-hydroxyphenoxy)acetic acid
CID 14496899
2-[(7-chloro-3-cyclohexyl-1,2-benzoxazol-6-yl)oxy]acetic acid
CID 70415290
2-[4-bromo-2-(hydroxymethyl)phenoxy]acetic acid
CID 894151
2-(2,3-dichloro-4-thiophen-2-ylphenoxy)acetic acid
CID 70446965
2-(4-bromo-2-ethynylphenoxy)acetic acid
CID 138686811
2-[4-bromo-2-(thiadiazol-4-yl)phenoxy]acetic acid
CID 138684021
[1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid
CID 66848047
2-(5-bromo-2-ethylphenoxy)acetic acid
CID 151411352

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-bromo-1,2-benzoxazol-3-yl)-2,3-dichlorophenoxy]acetic acid?
The IUPAC name of 2-[4-(6-bromo-1,2-benzoxazol-3-yl)-2,3-dichlorophenoxy]acetic acid (CID 20533977) is 2-[4-(6-bromo-1,2-benzoxazol-3-yl)-2,3-dichlorophenoxy]acetic acid.
What is the SMILES notation for 2-[4-(6-bromo-1,2-benzoxazol-3-yl)-2,3-dichlorophenoxy]acetic acid?
The canonical SMILES for 2-[4-(6-bromo-1,2-benzoxazol-3-yl)-2,3-dichlorophenoxy]acetic acid is O=C(O)COc1ccc(-c2noc3cc(Br)ccc23)c(Cl)c1Cl.
What is the InChIKey of 2-[4-(6-bromo-1,2-benzoxazol-3-yl)-2,3-dichlorophenoxy]acetic acid?
The InChIKey is RQFGTWSTFZJTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrCl2NO4/c16-7-1-2-8-11(5-7)23-19-15(8)9-3-4-10(14(18)13(9)17)22-6-12(20)21/h1-5H,6H2,(H,20,21).
What are the key properties of 2-[4-(6-bromo-1,2-benzoxazol-3-yl)-2,3-dichlorophenoxy]acetic acid?
2-[4-(6-bromo-1,2-benzoxazol-3-yl)-2,3-dichlorophenoxy]acetic acid has a molecular weight of 417.04 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-bromo-1,2-benzoxazol-3-yl)-2,3-dichlorophenoxy]acetic acid is sourced from PubChem (CID 20533977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).