(4-ethyl-2-oxochromen-7-yl) 3-nitrobenzoate

C18H13NO6 — CID 7925901

IUPAC(4-ethyl-2-oxochromen-7-yl) 3-nitrobenzoate
SMILESCCc1cc(=O)oc2cc(OC(=O)c3cccc([N+](=O)[O-])c3)ccc12
InChIInChI=1S/C18H13NO6/c1-2-11-9-17(20)25-16-10-14(6-7-15(11)16)24-18(21)12-4-3-5-13(8-12)19(22)23/h3-10H,2H2,1H3
InChIKeyKAAVZSRXZGJFQF-UHFFFAOYSA-N
MW339.30 g/mol
LogP3.48
Rot. Bonds4

About (4-ethyl-2-oxochromen-7-yl) 3-nitrobenzoate

(4-ethyl-2-oxochromen-7-yl) 3-nitrobenzoate (PubChem CID 7925901) has the molecular formula C18H13NO6 and a molecular weight of 339.30 g/mol. Its IUPAC name is (4-ethyl-2-oxochromen-7-yl) 3-nitrobenzoate.

Molecular Properties

Compound Name(4-ethyl-2-oxochromen-7-yl) 3-nitrobenzoate
PubChem CID7925901
Molecular FormulaC18H13NO6
Molecular Weight339.30 g/mol
Exact Mass339.07
IUPAC Name(4-ethyl-2-oxochromen-7-yl) 3-nitrobenzoate
SMILESCCc1cc(=O)oc2cc(OC(=O)c3cccc([N+](=O)[O-])c3)ccc12
InChIInChI=1S/C18H13NO6/c1-2-11-9-17(20)25-16-10-14(6-7-15(11)16)24-18(21)12-4-3-5-13(8-12)19(22)23/h3-10H,2H2,1H3
InChIKeyKAAVZSRXZGJFQF-UHFFFAOYSA-N
XLogP3.48
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-ethyl-2-oxochromen-7-yl) 3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[2-(3-nitrophenyl)-2-oxoethoxy]-4-propylchromen-2-one
CID 40544845
(4-ethyl-2-oxochromen-7-yl) 3,4-dichlorobenzoate
CID 7925911
(4-ethyl-2-oxochromen-7-yl) 3,5-difluorobenzoate
CID 8879773
(7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269525
[4-(hydroxymethyl)-2-oxochromen-7-yl] benzoate
CID 132502490
(4-ethyl-2-oxochromen-7-yl) 6-methylpyridine-3-carboxylate
CID 18149004
(4-methyl-2-oxochromen-7-yl) 3-methyl-4-nitrobenzoate
CID 733897
(4-ethyl-2-oxochromen-7-yl) pyrazine-2-carboxylate
CID 18077800
(3-acetylphenyl) 3-nitrobenzoate
CID 785188
naphthalen-2-yl 3-nitrobenzoate
CID 591453
[4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 3-nitrobenzoate
CID 2015150
[4-(2-methylbutan-2-yl)phenyl] 3-nitrobenzoate
CID 23010846

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-2-oxochromen-7-yl) 3-nitrobenzoate?
The IUPAC name of (4-ethyl-2-oxochromen-7-yl) 3-nitrobenzoate (CID 7925901) is (4-ethyl-2-oxochromen-7-yl) 3-nitrobenzoate.
What is the SMILES notation for (4-ethyl-2-oxochromen-7-yl) 3-nitrobenzoate?
The canonical SMILES for (4-ethyl-2-oxochromen-7-yl) 3-nitrobenzoate is CCc1cc(=O)oc2cc(OC(=O)c3cccc([N+](=O)[O-])c3)ccc12.
What is the InChIKey of (4-ethyl-2-oxochromen-7-yl) 3-nitrobenzoate?
The InChIKey is KAAVZSRXZGJFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO6/c1-2-11-9-17(20)25-16-10-14(6-7-15(11)16)24-18(21)12-4-3-5-13(8-12)19(22)23/h3-10H,2H2,1H3.
What are the key properties of (4-ethyl-2-oxochromen-7-yl) 3-nitrobenzoate?
(4-ethyl-2-oxochromen-7-yl) 3-nitrobenzoate has a molecular weight of 339.30 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-2-oxochromen-7-yl) 3-nitrobenzoate is sourced from PubChem (CID 7925901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).