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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Related Compounds

(6aR,10aS)-8,9-dimethyl-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one
CID 11184881
Ethyl 3-(3-nitro-2-phenyl-2,4-dihydrochromen-3-yl)propanoate
CID 14737153
methyl (3aR,9R,9aS)-9-(nitromethyl)-2,3,3a,9-tetrahydro-1H-cyclopenta[b]chromene-9a-carboxylate
CID 101569204
methyl (4R)-2-methyl-4-(nitromethyl)-4H-chromene-3-carboxylate
CID 101808155
(3S,4R)-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydrochromen-2-one
CID 101952383
(3S,4R)-5-methoxy-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydro-2H-chromene
CID 139254936
(3S,4R)-5-methoxy-3-(2-methylprop-1-enyl)-4-(nitromethyl)-3,4-dihydrochromen-2-one
CID 139254944
(6aR,10aS)-2-fluoro-9-methoxy-6a-nitro-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-6-one
CID 86607648
(10aS)-2-fluoro-9-methoxy-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one
CID 87749253
(6aR,7R,10aS)-7-methyl-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one
CID 11817781
(3R,4S)-3-ethyl-4-(nitromethyl)-3,4-dihydrochromen-2-one
CID 49817746
Diethyl 2-[1-(2-methoxyphenyl)-2-nitroethyl]propanedioate
CID 102106132

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).