(2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 2-nitrobenzoate

C20H17NO7 — CID 162660353

IUPAC(2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 2-nitrobenzoate
SMILESCCc1cc(=O)c2ccc(OC)c(COC(=O)c3ccccc3[N+](=O)[O-])c2o1
InChIInChI=1S/C20H17NO7/c1-3-12-10-17(22)14-8-9-18(26-2)15(19(14)28-12)11-27-20(23)13-6-4-5-7-16(13)21(24)25/h4-10H,3,11H2,1-2H3
InChIKeyZZGVXIQVSOOBIK-UHFFFAOYSA-N
MW383.36 g/mol
LogP3.63
Rot. Bonds6

About (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 2-nitrobenzoate

(2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 2-nitrobenzoate (PubChem CID 162660353) has the molecular formula C20H17NO7 and a molecular weight of 383.36 g/mol. Its IUPAC name is (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 2-nitrobenzoate.

Molecular Properties

Compound Name(2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 2-nitrobenzoate
PubChem CID162660353
Molecular FormulaC20H17NO7
Molecular Weight383.36 g/mol
Exact Mass383.10
IUPAC Name(2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 2-nitrobenzoate
SMILESCCc1cc(=O)c2ccc(OC)c(COC(=O)c3ccccc3[N+](=O)[O-])c2o1
InChIInChI=1S/C20H17NO7/c1-3-12-10-17(22)14-8-9-18(26-2)15(19(14)28-12)11-27-20(23)13-6-4-5-7-16(13)21(24)25/h4-10H,3,11H2,1-2H3
InChIKeyZZGVXIQVSOOBIK-UHFFFAOYSA-N
XLogP3.63
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 53.63
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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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 2-nitrobenzoate?
The IUPAC name of (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 2-nitrobenzoate (CID 162660353) is (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 2-nitrobenzoate.
What is the SMILES notation for (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 2-nitrobenzoate?
The canonical SMILES for (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 2-nitrobenzoate is CCc1cc(=O)c2ccc(OC)c(COC(=O)c3ccccc3[N+](=O)[O-])c2o1.
What is the InChIKey of (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 2-nitrobenzoate?
The InChIKey is ZZGVXIQVSOOBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO7/c1-3-12-10-17(22)14-8-9-18(26-2)15(19(14)28-12)11-27-20(23)13-6-4-5-7-16(13)21(24)25/h4-10H,3,11H2,1-2H3.
What are the key properties of (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 2-nitrobenzoate?
(2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 2-nitrobenzoate has a molecular weight of 383.36 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 2-nitrobenzoate is sourced from PubChem (CID 162660353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).