1-(4-tert-butylphenyl)-4-[(E)-2-nitroethenyl]naphthalene

C22H21NO2 — CID 70652799

IUPAC1-(4-tert-butylphenyl)-4-[(E)-2-nitroethenyl]naphthalene
SMILESCC(C)(C)c1ccc(-c2ccc(/C=C/[N+](=O)[O-])c3ccccc23)cc1
InChIInChI=1S/C22H21NO2/c1-22(2,3)18-11-8-16(9-12-18)20-13-10-17(14-15-23(24)25)19-6-4-5-7-21(19)20/h4-15H,1-3H3/b15-14+
InChIKeyDZKHEECSKSSNNL-CCEZHUSRSA-N
MW331.42 g/mol
LogP6.05
Rot. Bonds3

About 1-(4-tert-butylphenyl)-4-[(E)-2-nitroethenyl]naphthalene

1-(4-tert-butylphenyl)-4-[(E)-2-nitroethenyl]naphthalene (PubChem CID 70652799) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-4-[(E)-2-nitroethenyl]naphthalene.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-4-[(E)-2-nitroethenyl]naphthalene
PubChem CID70652799
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name1-(4-tert-butylphenyl)-4-[(E)-2-nitroethenyl]naphthalene
SMILESCC(C)(C)c1ccc(-c2ccc(/C=C/[N+](=O)[O-])c3ccccc23)cc1
InChIInChI=1S/C22H21NO2/c1-22(2,3)18-11-8-16(9-12-18)20-13-10-17(14-15-23(24)25)19-6-4-5-7-21(19)20/h4-15H,1-3H3/b15-14+
InChIKeyDZKHEECSKSSNNL-CCEZHUSRSA-N
XLogP6.05
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.42
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

1,4-bis(4-tert-butylphenyl)naphthalene
CID 123481845
1,2-bis(2-nitroethenyl)benzene
CID 154283712
1-methoxy-2-(2-nitroethenyl)naphthalene
CID 171137628
1-bromo-2-[(E)-2-nitroethenyl]naphthalene
CID 135381885
1-(4-tert-butylphenyl)-4-[4-[4-[6-(4-tert-butylphenyl)naphthalen-2-yl]naphthalen-1-yl]naphthalen-1-yl]naphthalene
CID 59169238
1-(4-tert-butylphenyl)phenanthrene
CID 160779403
4-tert-butyl-2-nitro-1-phenylbenzene
CID 12541280
3-methoxy-1-(2-nitroethenyl)naphthalene
CID 135381264
4-(4-methylsulfonylphenyl)naphthalene-1-carbaldehyde
CID 171127399
1,2-bis(4-tert-butylphenyl)naphthalene
CID 163894539
4-phenylnaphthalene-1-carbaldehyde
CID 15050889
1-methyl-2-(2-nitroethenyl)-3-phenylbenzene
CID 70052693

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-4-[(E)-2-nitroethenyl]naphthalene?
The IUPAC name of 1-(4-tert-butylphenyl)-4-[(E)-2-nitroethenyl]naphthalene (CID 70652799) is 1-(4-tert-butylphenyl)-4-[(E)-2-nitroethenyl]naphthalene.
What is the SMILES notation for 1-(4-tert-butylphenyl)-4-[(E)-2-nitroethenyl]naphthalene?
The canonical SMILES for 1-(4-tert-butylphenyl)-4-[(E)-2-nitroethenyl]naphthalene is CC(C)(C)c1ccc(-c2ccc(/C=C/[N+](=O)[O-])c3ccccc23)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-4-[(E)-2-nitroethenyl]naphthalene?
The InChIKey is DZKHEECSKSSNNL-CCEZHUSRSA-N. The full InChI is InChI=1S/C22H21NO2/c1-22(2,3)18-11-8-16(9-12-18)20-13-10-17(14-15-23(24)25)19-6-4-5-7-21(19)20/h4-15H,1-3H3/b15-14+.
What are the key properties of 1-(4-tert-butylphenyl)-4-[(E)-2-nitroethenyl]naphthalene?
1-(4-tert-butylphenyl)-4-[(E)-2-nitroethenyl]naphthalene has a molecular weight of 331.42 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-4-[(E)-2-nitroethenyl]naphthalene is sourced from PubChem (CID 70652799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).