ethyl 2-[(2S,3S,4R)-6-methoxy-3-nitro-4-phenacyl-3,4-dihydro-2H-chromen-2-yl]acetate

C22H23NO7 — CID 71764760

IUPACethyl 2-[(2S,3S,4R)-6-methoxy-3-nitro-4-phenacyl-3,4-dihydro-2H-chromen-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1Oc2ccc(OC)cc2[C@@H](CC(=O)c2ccccc2)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C22H23NO7/c1-3-29-21(25)13-20-22(23(26)27)17(12-18(24)14-7-5-4-6-8-14)16-11-15(28-2)9-10-19(16)30-20/h4-11,17,20,22H,3,12-13H2,1-2H3/t17-,20+,22+/m1/s1
InChIKeyVWYCNMSTIAMZHE-AGHHOFFYSA-N
MW413.43 g/mol
LogP3.41
Rot. Bonds8

About ethyl 2-[(2S,3S,4R)-6-methoxy-3-nitro-4-phenacyl-3,4-dihydro-2H-chromen-2-yl]acetate

ethyl 2-[(2S,3S,4R)-6-methoxy-3-nitro-4-phenacyl-3,4-dihydro-2H-chromen-2-yl]acetate (PubChem CID 71764760) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is ethyl 2-[(2S,3S,4R)-6-methoxy-3-nitro-4-phenacyl-3,4-dihydro-2H-chromen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,3S,4R)-6-methoxy-3-nitro-4-phenacyl-3,4-dihydro-2H-chromen-2-yl]acetate
PubChem CID71764760
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Nameethyl 2-[(2S,3S,4R)-6-methoxy-3-nitro-4-phenacyl-3,4-dihydro-2H-chromen-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1Oc2ccc(OC)cc2[C@@H](CC(=O)c2ccccc2)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C22H23NO7/c1-3-29-21(25)13-20-22(23(26)27)17(12-18(24)14-7-5-4-6-8-14)16-11-15(28-2)9-10-19(16)30-20/h4-11,17,20,22H,3,12-13H2,1-2H3/t17-,20+,22+/m1/s1
InChIKeyVWYCNMSTIAMZHE-AGHHOFFYSA-N
XLogP3.41
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2S,3S,4R)-6-methoxy-3-nitro-4-phenacyl-3,4-dihydro-2H-chromen-2-yl]acetate with MolForge

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Related Compounds

ethyl 2-[(2S,3S,4R)-4-[2-(3-bromophenyl)-2-oxoethyl]-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate
CID 71764681
ethyl 2-[7-methoxy-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate
CID 102201824
ethyl 2-[6-bromo-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate
CID 71523915
ethyl 2-(6-methoxy-3,4-dihydro-2H-chromen-4-yl)acetate
CID 14330292
2-[(2S)-6-methoxy-2,3-dihydro-1-benzofuran-2-yl]-1-phenylethanone
CID 102431090
ethyl (2S,3S)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxylate
CID 102479968
CID 6332799
CID 6332799
ethyl (2S,3S)-7-methyl-3-phenacyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 102479971
ethyl 2-[(2S,3R,4S)-1-benzyl-2-(4-methoxyphenyl)-3-nitropiperidin-4-yl]acetate
CID 132533004
[(2R,3S)-5-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methanol
CID 101241547
ethyl 2-(N-cyclopropyl-4-methoxy-2-nitroanilino)acetate
CID 62004608
1-(6-methoxynaphthalen-2-yl)-3-phenylpropane-1,3-dione
CID 102495157

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3S,4R)-6-methoxy-3-nitro-4-phenacyl-3,4-dihydro-2H-chromen-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S,3S,4R)-6-methoxy-3-nitro-4-phenacyl-3,4-dihydro-2H-chromen-2-yl]acetate (CID 71764760) is ethyl 2-[(2S,3S,4R)-6-methoxy-3-nitro-4-phenacyl-3,4-dihydro-2H-chromen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,3S,4R)-6-methoxy-3-nitro-4-phenacyl-3,4-dihydro-2H-chromen-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,3S,4R)-6-methoxy-3-nitro-4-phenacyl-3,4-dihydro-2H-chromen-2-yl]acetate is CCOC(=O)C[C@@H]1Oc2ccc(OC)cc2[C@@H](CC(=O)c2ccccc2)[C@@H]1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(2S,3S,4R)-6-methoxy-3-nitro-4-phenacyl-3,4-dihydro-2H-chromen-2-yl]acetate?
The InChIKey is VWYCNMSTIAMZHE-AGHHOFFYSA-N. The full InChI is InChI=1S/C22H23NO7/c1-3-29-21(25)13-20-22(23(26)27)17(12-18(24)14-7-5-4-6-8-14)16-11-15(28-2)9-10-19(16)30-20/h4-11,17,20,22H,3,12-13H2,1-2H3/t17-,20+,22+/m1/s1.
What are the key properties of ethyl 2-[(2S,3S,4R)-6-methoxy-3-nitro-4-phenacyl-3,4-dihydro-2H-chromen-2-yl]acetate?
ethyl 2-[(2S,3S,4R)-6-methoxy-3-nitro-4-phenacyl-3,4-dihydro-2H-chromen-2-yl]acetate has a molecular weight of 413.43 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3S,4R)-6-methoxy-3-nitro-4-phenacyl-3,4-dihydro-2H-chromen-2-yl]acetate is sourced from PubChem (CID 71764760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).