propan-2-yl 2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxyacetate

C20H17NO7 — CID 1308580

IUPACpropan-2-yl 2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxyacetate
SMILESCC(C)OC(=O)COc1ccc2c(-c3cccc([N+](=O)[O-])c3)cc(=O)oc2c1
InChIInChI=1S/C20H17NO7/c1-12(2)27-20(23)11-26-15-6-7-16-17(10-19(22)28-18(16)9-15)13-4-3-5-14(8-13)21(24)25/h3-10,12H,11H2,1-2H3
InChIKeyUDCPBMQBWQIBHG-UHFFFAOYSA-N
MW383.36 g/mol
LogP3.70
Rot. Bonds6

About propan-2-yl 2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxyacetate

propan-2-yl 2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxyacetate (PubChem CID 1308580) has the molecular formula C20H17NO7 and a molecular weight of 383.36 g/mol. Its IUPAC name is propan-2-yl 2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxyacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxyacetate
PubChem CID1308580
Molecular FormulaC20H17NO7
Molecular Weight383.36 g/mol
Exact Mass383.10
IUPAC Namepropan-2-yl 2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxyacetate
SMILESCC(C)OC(=O)COc1ccc2c(-c3cccc([N+](=O)[O-])c3)cc(=O)oc2c1
InChIInChI=1S/C20H17NO7/c1-12(2)27-20(23)11-26-15-6-7-16-17(10-19(22)28-18(16)9-15)13-4-3-5-14(8-13)21(24)25/h3-10,12H,11H2,1-2H3
InChIKeyUDCPBMQBWQIBHG-UHFFFAOYSA-N
XLogP3.70
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 ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxyacetate?
The IUPAC name of propan-2-yl 2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxyacetate (CID 1308580) is propan-2-yl 2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxyacetate.
What is the SMILES notation for propan-2-yl 2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxyacetate?
The canonical SMILES for propan-2-yl 2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxyacetate is CC(C)OC(=O)COc1ccc2c(-c3cccc([N+](=O)[O-])c3)cc(=O)oc2c1.
What is the InChIKey of propan-2-yl 2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxyacetate?
The InChIKey is UDCPBMQBWQIBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO7/c1-12(2)27-20(23)11-26-15-6-7-16-17(10-19(22)28-18(16)9-15)13-4-3-5-14(8-13)21(24)25/h3-10,12H,11H2,1-2H3.
What are the key properties of propan-2-yl 2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxyacetate?
propan-2-yl 2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxyacetate has a molecular weight of 383.36 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxyacetate is sourced from PubChem (CID 1308580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).