[(2S,3S)-1-cyclohexyl-3-(4-nitrophenyl)aziridin-2-yl]-(2-phenylmethoxyphenyl)methanone

C28H28N2O4 — CID 2825258

IUPAC[(2S,3S)-1-cyclohexyl-3-(4-nitrophenyl)aziridin-2-yl]-(2-phenylmethoxyphenyl)methanone
SMILESO=C(c1ccccc1OCc1ccccc1)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)N1C1CCCCC1
InChIInChI=1S/C28H28N2O4/c31-28(24-13-7-8-14-25(24)34-19-20-9-3-1-4-10-20)27-26(29(27)22-11-5-2-6-12-22)21-15-17-23(18-16-21)30(32)33/h1,3-4,7-10,13-18,22,26-27H,2,5-6,11-12,19H2/t26-,27-,29?/m0/s1
InChIKeyVTVQKFYMYPAQHR-DARYULOESA-N
MW456.54 g/mol
LogP6.11
Rot. Bonds8

About [(2S,3S)-1-cyclohexyl-3-(4-nitrophenyl)aziridin-2-yl]-(2-phenylmethoxyphenyl)methanone

[(2S,3S)-1-cyclohexyl-3-(4-nitrophenyl)aziridin-2-yl]-(2-phenylmethoxyphenyl)methanone (PubChem CID 2825258) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is [(2S,3S)-1-cyclohexyl-3-(4-nitrophenyl)aziridin-2-yl]-(2-phenylmethoxyphenyl)methanone.

Molecular Properties

Compound Name[(2S,3S)-1-cyclohexyl-3-(4-nitrophenyl)aziridin-2-yl]-(2-phenylmethoxyphenyl)methanone
PubChem CID2825258
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name[(2S,3S)-1-cyclohexyl-3-(4-nitrophenyl)aziridin-2-yl]-(2-phenylmethoxyphenyl)methanone
SMILESO=C(c1ccccc1OCc1ccccc1)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)N1C1CCCCC1
InChIInChI=1S/C28H28N2O4/c31-28(24-13-7-8-14-25(24)34-19-20-9-3-1-4-10-20)27-26(29(27)22-11-5-2-6-12-22)21-15-17-23(18-16-21)30(32)33/h1,3-4,7-10,13-18,22,26-27H,2,5-6,11-12,19H2/t26-,27-,29?/m0/s1
InChIKeyVTVQKFYMYPAQHR-DARYULOESA-N
XLogP6.11
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-Nitrophenyl)methyl]-2-phenylchromen-4-one
CID 2728983
8-[(4-Methylpiperazin-1-yl)methyl]-2-(4-nitrophenyl)chromen-4-one
CID 66561424
8-(Diethylaminomethyl)-2-(4-nitrophenyl)chromen-4-one
CID 76326048
Triethyl-[[2-(4-nitrophenyl)-4-oxochromen-6-yl]methyl]azanium
CID 76307965
2-(4-Nitrophenyl)-7-(piperidin-1-ylmethyl)chromen-4-one
CID 76318778
2-(4-Nitrophenyl)-6-(piperidin-1-ylmethyl)chromen-4-one
CID 76318780
6-[(4-Methylpiperazin-1-yl)methyl]-2-(4-nitrophenyl)chromen-4-one
CID 76322428
6-(Diethylaminomethyl)-2-(4-nitrophenyl)chromen-4-one
CID 76326046
6-(Morpholin-4-ylmethyl)-2-(4-nitrophenyl)chromen-4-one
CID 76326047
7-(Diethylaminomethyl)-2-(4-nitrophenyl)chromen-4-one
CID 76329632
8-(Morpholin-4-ylmethyl)-2-(4-nitrophenyl)chromen-4-one
CID 76329633
7-[(4-Methylpiperazin-1-yl)methyl]-2-(4-nitrophenyl)chromen-4-one
CID 76333295

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-cyclohexyl-3-(4-nitrophenyl)aziridin-2-yl]-(2-phenylmethoxyphenyl)methanone?
The IUPAC name of [(2S,3S)-1-cyclohexyl-3-(4-nitrophenyl)aziridin-2-yl]-(2-phenylmethoxyphenyl)methanone (CID 2825258) is [(2S,3S)-1-cyclohexyl-3-(4-nitrophenyl)aziridin-2-yl]-(2-phenylmethoxyphenyl)methanone.
What is the SMILES notation for [(2S,3S)-1-cyclohexyl-3-(4-nitrophenyl)aziridin-2-yl]-(2-phenylmethoxyphenyl)methanone?
The canonical SMILES for [(2S,3S)-1-cyclohexyl-3-(4-nitrophenyl)aziridin-2-yl]-(2-phenylmethoxyphenyl)methanone is O=C(c1ccccc1OCc1ccccc1)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)N1C1CCCCC1.
What is the InChIKey of [(2S,3S)-1-cyclohexyl-3-(4-nitrophenyl)aziridin-2-yl]-(2-phenylmethoxyphenyl)methanone?
The InChIKey is VTVQKFYMYPAQHR-DARYULOESA-N. The full InChI is InChI=1S/C28H28N2O4/c31-28(24-13-7-8-14-25(24)34-19-20-9-3-1-4-10-20)27-26(29(27)22-11-5-2-6-12-22)21-15-17-23(18-16-21)30(32)33/h1,3-4,7-10,13-18,22,26-27H,2,5-6,11-12,19H2/t26-,27-,29?/m0/s1.
What are the key properties of [(2S,3S)-1-cyclohexyl-3-(4-nitrophenyl)aziridin-2-yl]-(2-phenylmethoxyphenyl)methanone?
[(2S,3S)-1-cyclohexyl-3-(4-nitrophenyl)aziridin-2-yl]-(2-phenylmethoxyphenyl)methanone has a molecular weight of 456.54 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-cyclohexyl-3-(4-nitrophenyl)aziridin-2-yl]-(2-phenylmethoxyphenyl)methanone is sourced from PubChem (CID 2825258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).