ethyl (2S)-2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxypropanoate

C20H17NO7 — CID 1109317

IUPACethyl (2S)-2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxypropanoate
SMILESCCOC(=O)[C@H](C)Oc1ccc2c(-c3cccc([N+](=O)[O-])c3)cc(=O)oc2c1
InChIInChI=1S/C20H17NO7/c1-3-26-20(23)12(2)27-15-7-8-16-17(11-19(22)28-18(16)10-15)13-5-4-6-14(9-13)21(24)25/h4-12H,3H2,1-2H3/t12-/m0/s1
InChIKeyCSSPIWQNJFMNBN-LBPRGKRZSA-N
MW383.36 g/mol
LogP3.70
Rot. Bonds6

About ethyl (2S)-2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxypropanoate

ethyl (2S)-2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxypropanoate (PubChem CID 1109317) has the molecular formula C20H17NO7 and a molecular weight of 383.36 g/mol. Its IUPAC name is ethyl (2S)-2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxypropanoate
PubChem CID1109317
Molecular FormulaC20H17NO7
Molecular Weight383.36 g/mol
Exact Mass383.10
IUPAC Nameethyl (2S)-2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxypropanoate
SMILESCCOC(=O)[C@H](C)Oc1ccc2c(-c3cccc([N+](=O)[O-])c3)cc(=O)oc2c1
InChIInChI=1S/C20H17NO7/c1-3-26-20(23)12(2)27-15-7-8-16-17(11-19(22)28-18(16)10-15)13-5-4-6-14(9-13)21(24)25/h4-12H,3H2,1-2H3/t12-/m0/s1
InChIKeyCSSPIWQNJFMNBN-LBPRGKRZSA-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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Related Compounds

4-(3-nitrophenyl)-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one
CID 2186091
ethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]oxypropanoate
CID 138490773
ethyl (2S)-2-(2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetate
CID 2277249
7-[(2R)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
CID 2325271
ethyl (2R)-2-[5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate
CID 1232628
2-methylpropyl 2-(4-methyl-2-oxochromen-7-yl)oxypropanoate
CID 23883278
propan-2-yl 2-(2-oxo-4-phenylchromen-7-yl)oxybutanoate
CID 23878292
(2S)-N-(3-hydroxypropyl)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide
CID 7095334
(2R,3S)-3-methyl-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]pentanoate
CID 7076845
(4-ethyl-2-oxochromen-7-yl) 3-nitrobenzoate
CID 7925901
4-methyl-7-(3-oxopentan-2-yloxy)chromen-2-one
CID 64866959
(2S)-N-(4-methyl-2-oxochromen-7-yl)-2-(4-nitrophenoxy)propanamide
CID 94332276

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxypropanoate?
The IUPAC name of ethyl (2S)-2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxypropanoate (CID 1109317) is ethyl (2S)-2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxypropanoate.
What is the SMILES notation for ethyl (2S)-2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxypropanoate?
The canonical SMILES for ethyl (2S)-2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxypropanoate is CCOC(=O)[C@H](C)Oc1ccc2c(-c3cccc([N+](=O)[O-])c3)cc(=O)oc2c1.
What is the InChIKey of ethyl (2S)-2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxypropanoate?
The InChIKey is CSSPIWQNJFMNBN-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17NO7/c1-3-26-20(23)12(2)27-15-7-8-16-17(11-19(22)28-18(16)10-15)13-5-4-6-14(9-13)21(24)25/h4-12H,3H2,1-2H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxypropanoate?
ethyl (2S)-2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxypropanoate 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 ethyl (2S)-2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxypropanoate is sourced from PubChem (CID 1109317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).