2-[(4-tert-butylphenyl)methyl]naphthalene-1,4-dione;2-[(2-chloro-4-methylphenyl)methyl]naphthalene-1,4-dione;2-[(3-chloro-4-methylphenyl)methyl]naphthalene-1,4-dione;2-[[3-(1,1-difluoroethyl)phenyl]methyl]naphthalene-1,4-dione;2-[(3-methylphenyl)methyl]naphthalene-1,4-dione;2-[(4-methylphenyl)methyl]naphthalene-1,4-dione

C112H88Cl2F2O12 — CID 159532557

About 2-[(4-tert-butylphenyl)methyl]naphthalene-1,4-dione;2-[(2-chloro-4-methylphenyl)methyl]naphthalene-1,4-dione;2-[(3-chloro-4-methylphenyl)methyl]naphthalene-1,4-dione;2-[[3-(1,1-difluoroethyl)phenyl]methyl]naphthalene-1,4-dione;2-[(3-methylphenyl)methyl]naphthalene-1,4-dione;2-[(4-methylphenyl)methyl]naphthalene-1,4-dione

2-[(4-tert-butylphenyl)methyl]naphthalene-1,4-dione;2-[(2-chloro-4-methylphenyl)methyl]naphthalene-1,4-dione;2-[(3-chloro-4-methylphenyl)methyl]naphthalene-1,4-dione;2-[[3-(1,1-difluoroethyl)phenyl]methyl]naphthalene-1,4-dione;2-[(3-methylphenyl)methyl]naphthalene-1,4-dione;2-[(4-methylphenyl)methyl]naphthalene-1,4-dione (PubChem CID 159532557) has the molecular formula C112H88Cl2F2O12 and a molecular weight of 1734.83 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]naphthalene-1,4-dione;2-[(2-chloro-4-methylphenyl)methyl]naphthalene-1,4-dione;2-[(3-chloro-4-methylphenyl)methyl]naphthalene-1,4-dione;2-[[3-(1,1-difluoroethyl)phenyl]methyl]naphthalene-1,4-dione;2-[(3-methylphenyl)methyl]naphthalene-1,4-dione;2-[(4-methylphenyl)methyl]naphthalene-1,4-dione.

Molecular Properties

• Compound Name: 2-[(4-tert-butylphenyl)methyl]naphthalene-1,4-dione;2-[(2-chloro-4-methylphenyl)methyl]naphthalene-1,4-dione;2-[(3-chloro-4-methylphenyl)methyl]naphthalene-1,4-dione;2-[[3-(1,1-difluoroethyl)phenyl]methyl]naphthalene-1,4-dione;2-[(3-methylphenyl)methyl]naphthalene-1,4-dione;2-[(4-methylphenyl)methyl]naphthalene-1,4-dione
• PubChem CID: 159532557
• Molecular Formula: C112H88Cl2F2O12
• Molecular Weight: 1734.83 g/mol
• Exact Mass: 1732.56
• IUPAC Name: 2-[(4-tert-butylphenyl)methyl]naphthalene-1,4-dione;2-[(2-chloro-4-methylphenyl)methyl]naphthalene-1,4-dione;2-[(3-chloro-4-methylphenyl)methyl]naphthalene-1,4-dione;2-[[3-(1,1-difluoroethyl)phenyl]methyl]naphthalene-1,4-dione;2-[(3-methylphenyl)methyl]naphthalene-1,4-dione;2-[(4-methylphenyl)methyl]naphthalene-1,4-dione
• SMILES: CC(C)(C)c1ccc(CC2=CC(=O)c3ccccc3C2=O)cc1.CC(F)(F)c1cccc(CC2=CC(=O)c3ccccc3C2=O)c1.Cc1ccc(CC2=CC(=O)c3ccccc3C2=O)c(Cl)c1.Cc1ccc(CC2=CC(=O)c3ccccc3C2=O)cc1.Cc1ccc(CC2=CC(=O)c3ccccc3C2=O)cc1Cl.Cc1cccc(CC2=CC(=O)c3ccccc3C2=O)c1
• InChI: InChI=1S/C21H20O2.C19H14F2O2.2C18H13ClO2.2C18H14O2/c1-21(2,3)16-10-8-14(9-11-16)12-15-13-19(22)17-6-4-5-7-18(17)20(15)23;1-19(20,21)14-6-4-5-12(10-14)9-13-11-17(22)15-7-2-3-8-16(15)18(13)23;1-11-6-7-12(9-16(11)19)8-13-10-17(20)14-4-2-3-5-15(14)18(13)21;1-11-6-7-12(16(19)8-11)9-13-10-17(20)14-4-2-3-5-15(14)18(13)21;1-12-5-4-6-13(9-12)10-14-11-17(19)15-7-2-3-8-16(15)18(14)20;1-12-6-8-13(9-7-12)10-14-11-17(19)15-4-2-3-5-16(15)18(14)20/h4-11,13H,12H2,1-3H3;2-8,10-11H,9H2,1H3;2-7,9-10H,8H2,1H3;2-8,10H,9H2,1H3;2*2-9,11H,10H2,1H3
• InChIKey: MDEKPGGJGCWHDP-UHFFFAOYSA-N
• XLogP: 24.36
• TPSA: 204.84 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1734.83
LogP ≤ 5	24.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]naphthalene-1,4-dione;2-[(2-chloro-4-methylphenyl)methyl]naphthalene-1,4-dione;2-[(3-chloro-4-methylphenyl)methyl]naphthalene-1,4-dione;2-[[3-(1,1-difluoroethyl)phenyl]methyl]naphthalene-1,4-dione;2-[(3-methylphenyl)methyl]naphthalene-1,4-dione;2-[(4-methylphenyl)methyl]naphthalene-1,4-dione?

The IUPAC name of 2-[(4-tert-butylphenyl)methyl]naphthalene-1,4-dione;2-[(2-chloro-4-methylphenyl)methyl]naphthalene-1,4-dione;2-[(3-chloro-4-methylphenyl)methyl]naphthalene-1,4-dione;2-[[3-(1,1-difluoroethyl)phenyl]methyl]naphthalene-1,4-dione;2-[(3-methylphenyl)methyl]naphthalene-1,4-dione;2-[(4-methylphenyl)methyl]naphthalene-1,4-dione (CID 159532557) is 2-[(4-tert-butylphenyl)methyl]naphthalene-1,4-dione;2-[(2-chloro-4-methylphenyl)methyl]naphthalene-1,4-dione;2-[(3-chloro-4-methylphenyl)methyl]naphthalene-1,4-dione;2-[[3-(1,1-difluoroethyl)phenyl]methyl]naphthalene-1,4-dione;2-[(3-methylphenyl)methyl]naphthalene-1,4-dione;2-[(4-methylphenyl)methyl]naphthalene-1,4-dione.

What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]naphthalene-1,4-dione;2-[(2-chloro-4-methylphenyl)methyl]naphthalene-1,4-dione;2-[(3-chloro-4-methylphenyl)methyl]naphthalene-1,4-dione;2-[[3-(1,1-difluoroethyl)phenyl]methyl]naphthalene-1,4-dione;2-[(3-methylphenyl)methyl]naphthalene-1,4-dione;2-[(4-methylphenyl)methyl]naphthalene-1,4-dione?

The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]naphthalene-1,4-dione;2-[(2-chloro-4-methylphenyl)methyl]naphthalene-1,4-dione;2-[(3-chloro-4-methylphenyl)methyl]naphthalene-1,4-dione;2-[[3-(1,1-difluoroethyl)phenyl]methyl]naphthalene-1,4-dione;2-[(3-methylphenyl)methyl]naphthalene-1,4-dione;2-[(4-methylphenyl)methyl]naphthalene-1,4-dione is CC(C)(C)c1ccc(CC2=CC(=O)c3ccccc3C2=O)cc1.CC(F)(F)c1cccc(CC2=CC(=O)c3ccccc3C2=O)c1.Cc1ccc(CC2=CC(=O)c3ccccc3C2=O)c(Cl)c1.Cc1ccc(CC2=CC(=O)c3ccccc3C2=O)cc1.Cc1ccc(CC2=CC(=O)c3ccccc3C2=O)cc1Cl.Cc1cccc(CC2=CC(=O)c3ccccc3C2=O)c1.

What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]naphthalene-1,4-dione;2-[(2-chloro-4-methylphenyl)methyl]naphthalene-1,4-dione;2-[(3-chloro-4-methylphenyl)methyl]naphthalene-1,4-dione;2-[[3-(1,1-difluoroethyl)phenyl]methyl]naphthalene-1,4-dione;2-[(3-methylphenyl)methyl]naphthalene-1,4-dione;2-[(4-methylphenyl)methyl]naphthalene-1,4-dione?

The InChIKey is MDEKPGGJGCWHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O2.C19H14F2O2.2C18H13ClO2.2C18H14O2/c1-21(2,3)16-10-8-14(9-11-16)12-15-13-19(22)17-6-4-5-7-18(17)20(15)23;1-19(20,21)14-6-4-5-12(10-14)9-13-11-17(22)15-7-2-3-8-16(15)18(13)23;1-11-6-7-12(9-16(11)19)8-13-10-17(20)14-4-2-3-5-15(14)18(13)21;1-11-6-7-12(16(19)8-11)9-13-10-17(20)14-4-2-3-5-15(14)18(13)21;1-12-5-4-6-13(9-12)10-14-11-17(19)15-7-2-3-8-16(15)18(14)20;1-12-6-8-13(9-7-12)10-14-11-17(19)15-4-2-3-5-16(15)18(14)20/h4-11,13H,12H2,1-3H3;2-8,10-11H,9H2,1H3;2-7,9-10H,8H2,1H3;2-8,10H,9H2,1H3;2*2-9,11H,10H2,1H3.

What are the key properties of 2-[(4-tert-butylphenyl)methyl]naphthalene-1,4-dione;2-[(2-chloro-4-methylphenyl)methyl]naphthalene-1,4-dione;2-[(3-chloro-4-methylphenyl)methyl]naphthalene-1,4-dione;2-[[3-(1,1-difluoroethyl)phenyl]methyl]naphthalene-1,4-dione;2-[(3-methylphenyl)methyl]naphthalene-1,4-dione;2-[(4-methylphenyl)methyl]naphthalene-1,4-dione?

2-[(4-tert-butylphenyl)methyl]naphthalene-1,4-dione;2-[(2-chloro-4-methylphenyl)methyl]naphthalene-1,4-dione;2-[(3-chloro-4-methylphenyl)methyl]naphthalene-1,4-dione;2-[[3-(1,1-difluoroethyl)phenyl]methyl]naphthalene-1,4-dione;2-[(3-methylphenyl)methyl]naphthalene-1,4-dione;2-[(4-methylphenyl)methyl]naphthalene-1,4-dione has a molecular weight of 1734.83 g/mol, XLogP of 24.36, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-tert-butylphenyl)methyl]naphthalene-1,4-dione;2-[(2-chloro-4-methylphenyl)methyl]naphthalene-1,4-dione;2-[(3-chloro-4-methylphenyl)methyl]naphthalene-1,4-dione;2-[[3-(1,1-difluoroethyl)phenyl]methyl]naphthalene-1,4-dione;2-[(3-methylphenyl)methyl]naphthalene-1,4-dione;2-[(4-methylphenyl)methyl]naphthalene-1,4-dione is sourced from PubChem (CID 159532557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).