ethyl 2-[4-(nitromethyl)-3-quinolin-2-yl-4H-quinolin-1-yl]acetate

C23H21N3O4 — CID 3618007

IUPACethyl 2-[4-(nitromethyl)-3-quinolin-2-yl-4H-quinolin-1-yl]acetate
SMILESCCOC(=O)CN1C=C(c2ccc3ccccc3n2)C(C[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C23H21N3O4/c1-2-30-23(27)15-25-13-19(21-12-11-16-7-3-5-9-20(16)24-21)18(14-26(28)29)17-8-4-6-10-22(17)25/h3-13,18H,2,14-15H2,1H3
InChIKeyCZZFZPNFLWXKHZ-UHFFFAOYSA-N
MW403.44 g/mol
LogP4.02
Rot. Bonds6

About ethyl 2-[4-(nitromethyl)-3-quinolin-2-yl-4H-quinolin-1-yl]acetate

ethyl 2-[4-(nitromethyl)-3-quinolin-2-yl-4H-quinolin-1-yl]acetate (PubChem CID 3618007) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is ethyl 2-[4-(nitromethyl)-3-quinolin-2-yl-4H-quinolin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(nitromethyl)-3-quinolin-2-yl-4H-quinolin-1-yl]acetate
PubChem CID3618007
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Nameethyl 2-[4-(nitromethyl)-3-quinolin-2-yl-4H-quinolin-1-yl]acetate
SMILESCCOC(=O)CN1C=C(c2ccc3ccccc3n2)C(C[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C23H21N3O4/c1-2-30-23(27)15-25-13-19(21-12-11-16-7-3-5-9-20(16)24-21)18(14-26(28)29)17-8-4-6-10-22(17)25/h3-13,18H,2,14-15H2,1H3
InChIKeyCZZFZPNFLWXKHZ-UHFFFAOYSA-N
XLogP4.02
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(nitromethyl)-3-quinolin-2-yl-4H-quinolin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(nitromethyl)-3-quinolin-2-yl-4H-quinolin-1-yl]acetate (CID 3618007) is ethyl 2-[4-(nitromethyl)-3-quinolin-2-yl-4H-quinolin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(nitromethyl)-3-quinolin-2-yl-4H-quinolin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(nitromethyl)-3-quinolin-2-yl-4H-quinolin-1-yl]acetate is CCOC(=O)CN1C=C(c2ccc3ccccc3n2)C(C[N+](=O)[O-])c2ccccc21.
What is the InChIKey of ethyl 2-[4-(nitromethyl)-3-quinolin-2-yl-4H-quinolin-1-yl]acetate?
The InChIKey is CZZFZPNFLWXKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-2-30-23(27)15-25-13-19(21-12-11-16-7-3-5-9-20(16)24-21)18(14-26(28)29)17-8-4-6-10-22(17)25/h3-13,18H,2,14-15H2,1H3.
What are the key properties of ethyl 2-[4-(nitromethyl)-3-quinolin-2-yl-4H-quinolin-1-yl]acetate?
ethyl 2-[4-(nitromethyl)-3-quinolin-2-yl-4H-quinolin-1-yl]acetate has a molecular weight of 403.44 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(nitromethyl)-3-quinolin-2-yl-4H-quinolin-1-yl]acetate is sourced from PubChem (CID 3618007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).