ethoxymethyl 2-[3-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]acetate

C28H29N3O5 — CID 156705107

IUPACethoxymethyl 2-[3-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]acetate
SMILESCCOCOC(=O)Cc1cccc(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)c1
InChIInChI=1S/C28H29N3O5/c1-2-34-19-35-27(32)17-20-6-5-7-22(16-20)36-26-12-13-29-18-23(26)28(33)31-15-14-30(21-10-11-21)24-8-3-4-9-25(24)31/h3-9,12-13,16,18,21H,2,10-11,14-15,17,19H2,1H3
InChIKeyITXBDBGKUNMOPJ-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.58
Rot. Bonds9

About ethoxymethyl 2-[3-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]acetate

ethoxymethyl 2-[3-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]acetate (PubChem CID 156705107) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is ethoxymethyl 2-[3-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]acetate.

Molecular Properties

Compound Nameethoxymethyl 2-[3-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]acetate
PubChem CID156705107
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Nameethoxymethyl 2-[3-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]acetate
SMILESCCOCOC(=O)Cc1cccc(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)c1
InChIInChI=1S/C28H29N3O5/c1-2-34-19-35-27(32)17-20-6-5-7-22(16-20)36-26-12-13-29-18-23(26)28(33)31-15-14-30(21-10-11-21)24-8-3-4-9-25(24)31/h3-9,12-13,16,18,21H,2,10-11,14-15,17,19H2,1H3
InChIKeyITXBDBGKUNMOPJ-UHFFFAOYSA-N
XLogP4.58
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethoxymethyl 2-[3-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]acetate?
The IUPAC name of ethoxymethyl 2-[3-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]acetate (CID 156705107) is ethoxymethyl 2-[3-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]acetate.
What is the SMILES notation for ethoxymethyl 2-[3-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]acetate?
The canonical SMILES for ethoxymethyl 2-[3-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]acetate is CCOCOC(=O)Cc1cccc(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)c1.
What is the InChIKey of ethoxymethyl 2-[3-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]acetate?
The InChIKey is ITXBDBGKUNMOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-2-34-19-35-27(32)17-20-6-5-7-22(16-20)36-26-12-13-29-18-23(26)28(33)31-15-14-30(21-10-11-21)24-8-3-4-9-25(24)31/h3-9,12-13,16,18,21H,2,10-11,14-15,17,19H2,1H3.
What are the key properties of ethoxymethyl 2-[3-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]acetate?
ethoxymethyl 2-[3-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]acetate has a molecular weight of 487.56 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxymethyl 2-[3-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]acetate is sourced from PubChem (CID 156705107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).