2-[(2R,3S,4R)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-yl]-1-phenylethanone

C23H18ClNO4 — CID 122217925

IUPAC2-[(2R,3S,4R)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-yl]-1-phenylethanone
SMILESO=C(C[C@@H]1c2cc(Cl)ccc2O[C@H](c2ccccc2)[C@H]1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C23H18ClNO4/c24-17-11-12-21-18(13-17)19(14-20(26)15-7-3-1-4-8-15)22(25(27)28)23(29-21)16-9-5-2-6-10-16/h1-13,19,22-23H,14H2/t19-,22+,23-/m1/s1
InChIKeyXGEHJXCDZPZJDR-WTIAFYNJSA-N
MW407.85 g/mol
LogP5.48
Rot. Bonds5

About 2-[(2R,3S,4R)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-yl]-1-phenylethanone

2-[(2R,3S,4R)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-yl]-1-phenylethanone (PubChem CID 122217925) has the molecular formula C23H18ClNO4 and a molecular weight of 407.85 g/mol. Its IUPAC name is 2-[(2R,3S,4R)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(2R,3S,4R)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-yl]-1-phenylethanone
PubChem CID122217925
Molecular FormulaC23H18ClNO4
Molecular Weight407.85 g/mol
Exact Mass407.09
IUPAC Name2-[(2R,3S,4R)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-yl]-1-phenylethanone
SMILESO=C(C[C@@H]1c2cc(Cl)ccc2O[C@H](c2ccccc2)[C@H]1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C23H18ClNO4/c24-17-11-12-21-18(13-17)19(14-20(26)15-7-3-1-4-8-15)22(25(27)28)23(29-21)16-9-5-2-6-10-16/h1-13,19,22-23H,14H2/t19-,22+,23-/m1/s1
InChIKeyXGEHJXCDZPZJDR-WTIAFYNJSA-N
XLogP5.48
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.85
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[(2R,3S,4R)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-yl]-1-phenylethanone?
The IUPAC name of 2-[(2R,3S,4R)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-yl]-1-phenylethanone (CID 122217925) is 2-[(2R,3S,4R)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(2R,3S,4R)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-yl]-1-phenylethanone?
The canonical SMILES for 2-[(2R,3S,4R)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-yl]-1-phenylethanone is O=C(C[C@@H]1c2cc(Cl)ccc2O[C@H](c2ccccc2)[C@H]1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2-[(2R,3S,4R)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-yl]-1-phenylethanone?
The InChIKey is XGEHJXCDZPZJDR-WTIAFYNJSA-N. The full InChI is InChI=1S/C23H18ClNO4/c24-17-11-12-21-18(13-17)19(14-20(26)15-7-3-1-4-8-15)22(25(27)28)23(29-21)16-9-5-2-6-10-16/h1-13,19,22-23H,14H2/t19-,22+,23-/m1/s1.
What are the key properties of 2-[(2R,3S,4R)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-yl]-1-phenylethanone?
2-[(2R,3S,4R)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-yl]-1-phenylethanone has a molecular weight of 407.85 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-yl]-1-phenylethanone is sourced from PubChem (CID 122217925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).