(E)-1-[(2R,3R)-1-benzhydryl-3-(4-nitrophenyl)aziridin-2-yl]-3-phenylprop-2-en-1-one

C30H24N2O3 — CID 16655892

IUPAC(E)-1-[(2R,3R)-1-benzhydryl-3-(4-nitrophenyl)aziridin-2-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)[C@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H24N2O3/c33-27(21-16-22-10-4-1-5-11-22)30-29(25-17-19-26(20-18-25)32(34)35)31(30)28(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-21,28-30H/b21-16+/t29-,30+,31?/m1/s1
InChIKeyHLCRJADDZBWMOJ-QDKNQPHVSA-N
MW460.53 g/mol
LogP6.39
Rot. Bonds8

About (E)-1-[(2R,3R)-1-benzhydryl-3-(4-nitrophenyl)aziridin-2-yl]-3-phenylprop-2-en-1-one

(E)-1-[(2R,3R)-1-benzhydryl-3-(4-nitrophenyl)aziridin-2-yl]-3-phenylprop-2-en-1-one (PubChem CID 16655892) has the molecular formula C30H24N2O3 and a molecular weight of 460.53 g/mol. Its IUPAC name is (E)-1-[(2R,3R)-1-benzhydryl-3-(4-nitrophenyl)aziridin-2-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2R,3R)-1-benzhydryl-3-(4-nitrophenyl)aziridin-2-yl]-3-phenylprop-2-en-1-one
PubChem CID16655892
Molecular FormulaC30H24N2O3
Molecular Weight460.53 g/mol
Exact Mass460.18
IUPAC Name(E)-1-[(2R,3R)-1-benzhydryl-3-(4-nitrophenyl)aziridin-2-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)[C@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H24N2O3/c33-27(21-16-22-10-4-1-5-11-22)30-29(25-17-19-26(20-18-25)32(34)35)31(30)28(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-21,28-30H/b21-16+/t29-,30+,31?/m1/s1
InChIKeyHLCRJADDZBWMOJ-QDKNQPHVSA-N
XLogP6.39
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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

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CID 6258529
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(2-amino-2-oxo-1-phenylethyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 16961271
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CID 7852487
1-(benzylamino)-4-(4-nitrophenyl)-1-phenylbut-3-en-2-one
CID 159885753
(Z)-N-(4-nitrophenyl)-3-phenylprop-2-enamide
CID 92909984
4-hydroxy-2-(4-nitrophenyl)-1-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 3555035
(2E,4E)-5-(4-nitrophenyl)-1-phenylpenta-2,4-dien-1-ol
CID 23263855
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CID 23263853
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
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(4-nitrophenoxy)methyl (E)-3-phenylprop-2-enoate
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4-(4-nitrophenyl)-2-oxobut-3-enoic acid
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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R,3R)-1-benzhydryl-3-(4-nitrophenyl)aziridin-2-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[(2R,3R)-1-benzhydryl-3-(4-nitrophenyl)aziridin-2-yl]-3-phenylprop-2-en-1-one (CID 16655892) is (E)-1-[(2R,3R)-1-benzhydryl-3-(4-nitrophenyl)aziridin-2-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(2R,3R)-1-benzhydryl-3-(4-nitrophenyl)aziridin-2-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(2R,3R)-1-benzhydryl-3-(4-nitrophenyl)aziridin-2-yl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)[C@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-1-[(2R,3R)-1-benzhydryl-3-(4-nitrophenyl)aziridin-2-yl]-3-phenylprop-2-en-1-one?
The InChIKey is HLCRJADDZBWMOJ-QDKNQPHVSA-N. The full InChI is InChI=1S/C30H24N2O3/c33-27(21-16-22-10-4-1-5-11-22)30-29(25-17-19-26(20-18-25)32(34)35)31(30)28(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-21,28-30H/b21-16+/t29-,30+,31?/m1/s1.
What are the key properties of (E)-1-[(2R,3R)-1-benzhydryl-3-(4-nitrophenyl)aziridin-2-yl]-3-phenylprop-2-en-1-one?
(E)-1-[(2R,3R)-1-benzhydryl-3-(4-nitrophenyl)aziridin-2-yl]-3-phenylprop-2-en-1-one has a molecular weight of 460.53 g/mol, XLogP of 6.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2R,3R)-1-benzhydryl-3-(4-nitrophenyl)aziridin-2-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 16655892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).