2-(prop-1-enylamino)oxyethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate

C22H22ClN3O5 — CID 91372945

IUPAC2-(prop-1-enylamino)oxyethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate
SMILESCC=CNOCCOC(=O)[C@@H](C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C22H22ClN3O5/c1-3-10-25-29-12-11-28-22(27)15(2)30-17-5-7-18(8-6-17)31-21-14-24-20-13-16(23)4-9-19(20)26-21/h3-10,13-15,25H,11-12H2,1-2H3/t15-/m1/s1
InChIKeyLIJPFVUDULBELB-OAHLLOKOSA-N
MW443.89 g/mol
LogP4.44
Rot. Bonds10

About 2-(prop-1-enylamino)oxyethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate

2-(prop-1-enylamino)oxyethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate (PubChem CID 91372945) has the molecular formula C22H22ClN3O5 and a molecular weight of 443.89 g/mol. Its IUPAC name is 2-(prop-1-enylamino)oxyethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate.

Molecular Properties

Compound Name2-(prop-1-enylamino)oxyethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate
PubChem CID91372945
Molecular FormulaC22H22ClN3O5
Molecular Weight443.89 g/mol
Exact Mass443.12
IUPAC Name2-(prop-1-enylamino)oxyethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate
SMILESCC=CNOCCOC(=O)[C@@H](C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C22H22ClN3O5/c1-3-10-25-29-12-11-28-22(27)15(2)30-17-5-7-18(8-6-17)31-21-14-24-20-13-16(23)4-9-19(20)26-21/h3-10,13-15,25H,11-12H2,1-2H3/t15-/m1/s1
InChIKeyLIJPFVUDULBELB-OAHLLOKOSA-N
XLogP4.44
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-aminooxypent-2-enyl 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate
CID 57291337
(2R)-2-[4-(7-chloroquinoxalin-2-yl)oxyphenoxy]propanoic acid
CID 3246729
ethyl 2-[2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoyloxy]-3-methylbut-3-enoate
CID 57418245
2-[2-[4-(7-chloroquinoxalin-2-yl)oxyphenoxy]propanoylamino]acetic acid
CID 68697669
thiolan-3-yl 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate
CID 19022198
2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 15070166
2-(methoxycarbonylamino)ethyl 2-[4-(6-methylquinoxalin-2-yl)oxyphenoxy]propanoate
CID 23325154
4-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]pent-2-enyl 2,2-dimethylpropanoate
CID 57226897
N-(6-amino-5-nitro-2-pyridinyl)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanamide
CID 141423396
2-[4-(6-chloroquinoxalin-2-yl)oxyphenyl]-2-methoxyacetic acid
CID 70470458
methyl 2-[4-(7-aminoquinoxalin-2-yl)oxyphenoxy]propanoate
CID 10830920
methyl (2S)-2-[[2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]acetyl]amino]-4-methylpentanoate
CID 18631258

Frequently Asked Questions

What is the IUPAC name of 2-(prop-1-enylamino)oxyethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate?
The IUPAC name of 2-(prop-1-enylamino)oxyethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate (CID 91372945) is 2-(prop-1-enylamino)oxyethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate.
What is the SMILES notation for 2-(prop-1-enylamino)oxyethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate?
The canonical SMILES for 2-(prop-1-enylamino)oxyethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate is CC=CNOCCOC(=O)[C@@H](C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1.
What is the InChIKey of 2-(prop-1-enylamino)oxyethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate?
The InChIKey is LIJPFVUDULBELB-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22ClN3O5/c1-3-10-25-29-12-11-28-22(27)15(2)30-17-5-7-18(8-6-17)31-21-14-24-20-13-16(23)4-9-19(20)26-21/h3-10,13-15,25H,11-12H2,1-2H3/t15-/m1/s1.
What are the key properties of 2-(prop-1-enylamino)oxyethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate?
2-(prop-1-enylamino)oxyethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate has a molecular weight of 443.89 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-1-enylamino)oxyethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate is sourced from PubChem (CID 91372945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).