(2S,3R)-2-ethyl-3-naphthalen-2-yl-4-nitro-1-(1-phenylimidazol-2-yl)pent-4-en-1-one

C26H23N3O3 — CID 134962899

IUPAC(2S,3R)-2-ethyl-3-naphthalen-2-yl-4-nitro-1-(1-phenylimidazol-2-yl)pent-4-en-1-one
SMILESC=C([C@@H](c1ccc2ccccc2c1)[C@H](CC)C(=O)c1nccn1-c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C26H23N3O3/c1-3-23(25(30)26-27-15-16-28(26)22-11-5-4-6-12-22)24(18(2)29(31)32)21-14-13-19-9-7-8-10-20(19)17-21/h4-17,23-24H,2-3H2,1H3/t23-,24-/m0/s1
InChIKeyQSZDMRGMQWVPOA-ZEQRLZLVSA-N
MW425.49 g/mol
LogP5.81
Rot. Bonds8

About (2S,3R)-2-ethyl-3-naphthalen-2-yl-4-nitro-1-(1-phenylimidazol-2-yl)pent-4-en-1-one

(2S,3R)-2-ethyl-3-naphthalen-2-yl-4-nitro-1-(1-phenylimidazol-2-yl)pent-4-en-1-one (PubChem CID 134962899) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is (2S,3R)-2-ethyl-3-naphthalen-2-yl-4-nitro-1-(1-phenylimidazol-2-yl)pent-4-en-1-one.

Molecular Properties

Compound Name(2S,3R)-2-ethyl-3-naphthalen-2-yl-4-nitro-1-(1-phenylimidazol-2-yl)pent-4-en-1-one
PubChem CID134962899
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name(2S,3R)-2-ethyl-3-naphthalen-2-yl-4-nitro-1-(1-phenylimidazol-2-yl)pent-4-en-1-one
SMILESC=C([C@@H](c1ccc2ccccc2c1)[C@H](CC)C(=O)c1nccn1-c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C26H23N3O3/c1-3-23(25(30)26-27-15-16-28(26)22-11-5-4-6-12-22)24(18(2)29(31)32)21-14-13-19-9-7-8-10-20(19)17-21/h4-17,23-24H,2-3H2,1H3/t23-,24-/m0/s1
InChIKeyQSZDMRGMQWVPOA-ZEQRLZLVSA-N
XLogP5.81
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 55.81
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-ethyl-3-naphthalen-2-yl-4-nitro-1-(1-phenylimidazol-2-yl)pent-4-en-1-one?
The IUPAC name of (2S,3R)-2-ethyl-3-naphthalen-2-yl-4-nitro-1-(1-phenylimidazol-2-yl)pent-4-en-1-one (CID 134962899) is (2S,3R)-2-ethyl-3-naphthalen-2-yl-4-nitro-1-(1-phenylimidazol-2-yl)pent-4-en-1-one.
What is the SMILES notation for (2S,3R)-2-ethyl-3-naphthalen-2-yl-4-nitro-1-(1-phenylimidazol-2-yl)pent-4-en-1-one?
The canonical SMILES for (2S,3R)-2-ethyl-3-naphthalen-2-yl-4-nitro-1-(1-phenylimidazol-2-yl)pent-4-en-1-one is C=C([C@@H](c1ccc2ccccc2c1)[C@H](CC)C(=O)c1nccn1-c1ccccc1)[N+](=O)[O-].
What is the InChIKey of (2S,3R)-2-ethyl-3-naphthalen-2-yl-4-nitro-1-(1-phenylimidazol-2-yl)pent-4-en-1-one?
The InChIKey is QSZDMRGMQWVPOA-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-3-23(25(30)26-27-15-16-28(26)22-11-5-4-6-12-22)24(18(2)29(31)32)21-14-13-19-9-7-8-10-20(19)17-21/h4-17,23-24H,2-3H2,1H3/t23-,24-/m0/s1.
What are the key properties of (2S,3R)-2-ethyl-3-naphthalen-2-yl-4-nitro-1-(1-phenylimidazol-2-yl)pent-4-en-1-one?
(2S,3R)-2-ethyl-3-naphthalen-2-yl-4-nitro-1-(1-phenylimidazol-2-yl)pent-4-en-1-one has a molecular weight of 425.49 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-ethyl-3-naphthalen-2-yl-4-nitro-1-(1-phenylimidazol-2-yl)pent-4-en-1-one is sourced from PubChem (CID 134962899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).