ethyl 3-(5-methoxy-3-nitro-2,4-dihydrochromen-3-yl)butanoate

C16H21NO6 — CID 19934906

IUPACethyl 3-(5-methoxy-3-nitro-2,4-dihydrochromen-3-yl)butanoate
SMILESCCOC(=O)CC(C)C1([N+](=O)[O-])COc2cccc(OC)c2C1
InChIInChI=1S/C16H21NO6/c1-4-22-15(18)8-11(2)16(17(19)20)9-12-13(21-3)6-5-7-14(12)23-10-16/h5-7,11H,4,8-10H2,1-3H3
InChIKeyOEWJOANBURNSHJ-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.23
Rot. Bonds6

About ethyl 3-(5-methoxy-3-nitro-2,4-dihydrochromen-3-yl)butanoate

ethyl 3-(5-methoxy-3-nitro-2,4-dihydrochromen-3-yl)butanoate (PubChem CID 19934906) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is ethyl 3-(5-methoxy-3-nitro-2,4-dihydrochromen-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-(5-methoxy-3-nitro-2,4-dihydrochromen-3-yl)butanoate
PubChem CID19934906
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Nameethyl 3-(5-methoxy-3-nitro-2,4-dihydrochromen-3-yl)butanoate
SMILESCCOC(=O)CC(C)C1([N+](=O)[O-])COc2cccc(OC)c2C1
InChIInChI=1S/C16H21NO6/c1-4-22-15(18)8-11(2)16(17(19)20)9-12-13(21-3)6-5-7-14(12)23-10-16/h5-7,11H,4,8-10H2,1-3H3
InChIKeyOEWJOANBURNSHJ-UHFFFAOYSA-N
XLogP2.23
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.23
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 3-(5-methoxy-3-nitro-2,4-dihydrochromen-3-yl)butanoate?
The IUPAC name of ethyl 3-(5-methoxy-3-nitro-2,4-dihydrochromen-3-yl)butanoate (CID 19934906) is ethyl 3-(5-methoxy-3-nitro-2,4-dihydrochromen-3-yl)butanoate.
What is the SMILES notation for ethyl 3-(5-methoxy-3-nitro-2,4-dihydrochromen-3-yl)butanoate?
The canonical SMILES for ethyl 3-(5-methoxy-3-nitro-2,4-dihydrochromen-3-yl)butanoate is CCOC(=O)CC(C)C1([N+](=O)[O-])COc2cccc(OC)c2C1.
What is the InChIKey of ethyl 3-(5-methoxy-3-nitro-2,4-dihydrochromen-3-yl)butanoate?
The InChIKey is OEWJOANBURNSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6/c1-4-22-15(18)8-11(2)16(17(19)20)9-12-13(21-3)6-5-7-14(12)23-10-16/h5-7,11H,4,8-10H2,1-3H3.
What are the key properties of ethyl 3-(5-methoxy-3-nitro-2,4-dihydrochromen-3-yl)butanoate?
ethyl 3-(5-methoxy-3-nitro-2,4-dihydrochromen-3-yl)butanoate has a molecular weight of 323.35 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-methoxy-3-nitro-2,4-dihydrochromen-3-yl)butanoate is sourced from PubChem (CID 19934906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).