ethyl 3-[8-(cyclopropylmethoxy)-[1]benzofuro[2,3-c]pyridin-5-yl]-3-nitropropanoate

C20H20N2O6 — CID 87407018

IUPACethyl 3-[8-(cyclopropylmethoxy)-[1]benzofuro[2,3-c]pyridin-5-yl]-3-nitropropanoate
SMILESCCOC(=O)CC(c1ccc(OCC2CC2)c2oc3cnccc3c12)[N+](=O)[O-]
InChIInChI=1S/C20H20N2O6/c1-2-26-18(23)9-15(22(24)25)13-5-6-16(27-11-12-3-4-12)20-19(13)14-7-8-21-10-17(14)28-20/h5-8,10,12,15H,2-4,9,11H2,1H3
InChIKeyBOYKSAQADOFTGD-UHFFFAOYSA-N
MW384.39 g/mol
LogP4.04
Rot. Bonds8

About ethyl 3-[8-(cyclopropylmethoxy)-[1]benzofuro[2,3-c]pyridin-5-yl]-3-nitropropanoate

ethyl 3-[8-(cyclopropylmethoxy)-[1]benzofuro[2,3-c]pyridin-5-yl]-3-nitropropanoate (PubChem CID 87407018) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is ethyl 3-[8-(cyclopropylmethoxy)-[1]benzofuro[2,3-c]pyridin-5-yl]-3-nitropropanoate.

Molecular Properties

Compound Nameethyl 3-[8-(cyclopropylmethoxy)-[1]benzofuro[2,3-c]pyridin-5-yl]-3-nitropropanoate
PubChem CID87407018
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Nameethyl 3-[8-(cyclopropylmethoxy)-[1]benzofuro[2,3-c]pyridin-5-yl]-3-nitropropanoate
SMILESCCOC(=O)CC(c1ccc(OCC2CC2)c2oc3cnccc3c12)[N+](=O)[O-]
InChIInChI=1S/C20H20N2O6/c1-2-26-18(23)9-15(22(24)25)13-5-6-16(27-11-12-3-4-12)20-19(13)14-7-8-21-10-17(14)28-20/h5-8,10,12,15H,2-4,9,11H2,1H3
InChIKeyBOYKSAQADOFTGD-UHFFFAOYSA-N
XLogP4.04
TPSA104.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[8-(difluoromethoxy)-[1]benzofuro[2,3-c]pyridin-5-yl]prop-2-enoate
CID 67453021
ethyl 3-[8-(difluoromethoxy)-[1]benzofuro[2,3-c]pyridin-5-yl]prop-2-enoate
CID 77294807
6-(cyclopropylmethoxy)isoquinolin-5-amine
CID 106948623
ethyl 3-(cyclopropylmethoxy)pyridine-2-carboxylate
CID 133080995
ethyl 3-(4-ethoxy-3-pyridinyl)-3-oxopropanoate
CID 131852523
2-cyclopropyl-1-[4-[(3-methyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethanone
CID 155800227
[4-[(3-nitro-4-pyridinyl)oxymethyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 175294003
3-(cyclopropylmethoxy)-4-methoxypyridine
CID 150318193
4-(cyclopentylmethoxy)pyridine-3-carboxylic acid
CID 81225610
ethyl 2-[4-(cyclopropylmethoxy)-3-pyridin-4-ylphenyl]-4-methylpentanoate
CID 58150497
2-amino-2-(3-ethoxy-4-pyridinyl)acetic acid
CID 83879712
[4-[(3-methyl-4-pyridinyl)oxymethyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 155800726

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[8-(cyclopropylmethoxy)-[1]benzofuro[2,3-c]pyridin-5-yl]-3-nitropropanoate?
The IUPAC name of ethyl 3-[8-(cyclopropylmethoxy)-[1]benzofuro[2,3-c]pyridin-5-yl]-3-nitropropanoate (CID 87407018) is ethyl 3-[8-(cyclopropylmethoxy)-[1]benzofuro[2,3-c]pyridin-5-yl]-3-nitropropanoate.
What is the SMILES notation for ethyl 3-[8-(cyclopropylmethoxy)-[1]benzofuro[2,3-c]pyridin-5-yl]-3-nitropropanoate?
The canonical SMILES for ethyl 3-[8-(cyclopropylmethoxy)-[1]benzofuro[2,3-c]pyridin-5-yl]-3-nitropropanoate is CCOC(=O)CC(c1ccc(OCC2CC2)c2oc3cnccc3c12)[N+](=O)[O-].
What is the InChIKey of ethyl 3-[8-(cyclopropylmethoxy)-[1]benzofuro[2,3-c]pyridin-5-yl]-3-nitropropanoate?
The InChIKey is BOYKSAQADOFTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-2-26-18(23)9-15(22(24)25)13-5-6-16(27-11-12-3-4-12)20-19(13)14-7-8-21-10-17(14)28-20/h5-8,10,12,15H,2-4,9,11H2,1H3.
What are the key properties of ethyl 3-[8-(cyclopropylmethoxy)-[1]benzofuro[2,3-c]pyridin-5-yl]-3-nitropropanoate?
ethyl 3-[8-(cyclopropylmethoxy)-[1]benzofuro[2,3-c]pyridin-5-yl]-3-nitropropanoate has a molecular weight of 384.39 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[8-(cyclopropylmethoxy)-[1]benzofuro[2,3-c]pyridin-5-yl]-3-nitropropanoate is sourced from PubChem (CID 87407018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).