ethyl 2-[4-[(5-bromo-1,3-benzoxazol-2-yl)-methylamino]phenoxy]propanoate

C19H19BrN2O4 — CID 20553522

IUPACethyl 2-[4-[(5-bromo-1,3-benzoxazol-2-yl)-methylamino]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(N(C)c2nc3cc(Br)ccc3o2)cc1
InChIInChI=1S/C19H19BrN2O4/c1-4-24-18(23)12(2)25-15-8-6-14(7-9-15)22(3)19-21-16-11-13(20)5-10-17(16)26-19/h5-12H,4H2,1-3H3
InChIKeyJYSHNBRBJFJWQK-UHFFFAOYSA-N
MW419.28 g/mol
LogP4.69
Rot. Bonds6

About ethyl 2-[4-[(5-bromo-1,3-benzoxazol-2-yl)-methylamino]phenoxy]propanoate

ethyl 2-[4-[(5-bromo-1,3-benzoxazol-2-yl)-methylamino]phenoxy]propanoate (PubChem CID 20553522) has the molecular formula C19H19BrN2O4 and a molecular weight of 419.28 g/mol. Its IUPAC name is ethyl 2-[4-[(5-bromo-1,3-benzoxazol-2-yl)-methylamino]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-[(5-bromo-1,3-benzoxazol-2-yl)-methylamino]phenoxy]propanoate
PubChem CID20553522
Molecular FormulaC19H19BrN2O4
Molecular Weight419.28 g/mol
Exact Mass418.05
IUPAC Nameethyl 2-[4-[(5-bromo-1,3-benzoxazol-2-yl)-methylamino]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(N(C)c2nc3cc(Br)ccc3o2)cc1
InChIInChI=1S/C19H19BrN2O4/c1-4-24-18(23)12(2)25-15-8-6-14(7-9-15)22(3)19-21-16-11-13(20)5-10-17(16)26-19/h5-12H,4H2,1-3H3
InChIKeyJYSHNBRBJFJWQK-UHFFFAOYSA-N
XLogP4.69
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2S)-2-(6-bromonaphthalen-2-yl)oxypropanoate
CID 57054525
ethyl 2-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate
CID 15582785
ethyl 2-[4-[(7-chlorocinnolin-3-yl)-methylamino]phenoxy]propanoate
CID 70481100
ethyl (2S)-2-(4-methoxyphenoxy)propanoate
CID 94606551
ethyl 2-[4-[(5-bromo-2-pyridinyl)oxy]phenoxy]propanoate
CID 21162883
(2R)-2-(4-bromophenoxy)-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 25474142
2-[4-(1-ethoxy-1-oxopropan-2-yl)oxyphenoxy]propanoic acid
CID 90478258
ethyl (2R)-2-naphthalen-2-yloxypropanoate
CID 842728
5-bromo-N,N-bis[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine
CID 126700631
methyl 2-[4-[(6-bromo-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
CID 54135021
ethyl 2-(4-iodophenoxy)propanoate
CID 17024636
CID 59993707
CID 59993707

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(5-bromo-1,3-benzoxazol-2-yl)-methylamino]phenoxy]propanoate?
The IUPAC name of ethyl 2-[4-[(5-bromo-1,3-benzoxazol-2-yl)-methylamino]phenoxy]propanoate (CID 20553522) is ethyl 2-[4-[(5-bromo-1,3-benzoxazol-2-yl)-methylamino]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[4-[(5-bromo-1,3-benzoxazol-2-yl)-methylamino]phenoxy]propanoate?
The canonical SMILES for ethyl 2-[4-[(5-bromo-1,3-benzoxazol-2-yl)-methylamino]phenoxy]propanoate is CCOC(=O)C(C)Oc1ccc(N(C)c2nc3cc(Br)ccc3o2)cc1.
What is the InChIKey of ethyl 2-[4-[(5-bromo-1,3-benzoxazol-2-yl)-methylamino]phenoxy]propanoate?
The InChIKey is JYSHNBRBJFJWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O4/c1-4-24-18(23)12(2)25-15-8-6-14(7-9-15)22(3)19-21-16-11-13(20)5-10-17(16)26-19/h5-12H,4H2,1-3H3.
What are the key properties of ethyl 2-[4-[(5-bromo-1,3-benzoxazol-2-yl)-methylamino]phenoxy]propanoate?
ethyl 2-[4-[(5-bromo-1,3-benzoxazol-2-yl)-methylamino]phenoxy]propanoate has a molecular weight of 419.28 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(5-bromo-1,3-benzoxazol-2-yl)-methylamino]phenoxy]propanoate is sourced from PubChem (CID 20553522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).