(2S)-2-(4-tert-butylphenyl)-3-iminonaphthalene-1,4-dione

C20H19NO2 — CID 7358751

IUPAC(2S)-2-(4-tert-butylphenyl)-3-iminonaphthalene-1,4-dione
SMILES[H]/N=C1\C(=O)c2ccccc2C(=O)[C@H]1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H19NO2/c1-20(2,3)13-10-8-12(9-11-13)16-17(21)19(23)15-7-5-4-6-14(15)18(16)22/h4-11,16,21H,1-3H3/b21-17-/t16-/m0/s1
InChIKeyULBMZXYIBVMFDA-SEPJKUCUSA-N
MW305.38 g/mol
LogP4.17
Rot. Bonds1

About (2S)-2-(4-tert-butylphenyl)-3-iminonaphthalene-1,4-dione

(2S)-2-(4-tert-butylphenyl)-3-iminonaphthalene-1,4-dione (PubChem CID 7358751) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is (2S)-2-(4-tert-butylphenyl)-3-iminonaphthalene-1,4-dione.

Molecular Properties

Compound Name(2S)-2-(4-tert-butylphenyl)-3-iminonaphthalene-1,4-dione
PubChem CID7358751
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name(2S)-2-(4-tert-butylphenyl)-3-iminonaphthalene-1,4-dione
SMILES[H]/N=C1\C(=O)c2ccccc2C(=O)[C@H]1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H19NO2/c1-20(2,3)13-10-8-12(9-11-13)16-17(21)19(23)15-7-5-4-6-14(15)18(16)22/h4-11,16,21H,1-3H3/b21-17-/t16-/m0/s1
InChIKeyULBMZXYIBVMFDA-SEPJKUCUSA-N
XLogP4.17
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-tert-butylphenyl)-3-iminonaphthalene-1,4-dione?
The IUPAC name of (2S)-2-(4-tert-butylphenyl)-3-iminonaphthalene-1,4-dione (CID 7358751) is (2S)-2-(4-tert-butylphenyl)-3-iminonaphthalene-1,4-dione.
What is the SMILES notation for (2S)-2-(4-tert-butylphenyl)-3-iminonaphthalene-1,4-dione?
The canonical SMILES for (2S)-2-(4-tert-butylphenyl)-3-iminonaphthalene-1,4-dione is [H]/N=C1\C(=O)c2ccccc2C(=O)[C@H]1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2S)-2-(4-tert-butylphenyl)-3-iminonaphthalene-1,4-dione?
The InChIKey is ULBMZXYIBVMFDA-SEPJKUCUSA-N. The full InChI is InChI=1S/C20H19NO2/c1-20(2,3)13-10-8-12(9-11-13)16-17(21)19(23)15-7-5-4-6-14(15)18(16)22/h4-11,16,21H,1-3H3/b21-17-/t16-/m0/s1.
What are the key properties of (2S)-2-(4-tert-butylphenyl)-3-iminonaphthalene-1,4-dione?
(2S)-2-(4-tert-butylphenyl)-3-iminonaphthalene-1,4-dione has a molecular weight of 305.38 g/mol, XLogP of 4.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-tert-butylphenyl)-3-iminonaphthalene-1,4-dione is sourced from PubChem (CID 7358751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).