2-cyano-2-[2,3,5,6-tetrafluoro-4-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]acetic acid

C30H20F4N2O2 — CID 66686330

About 2-cyano-2-[2,3,5,6-tetrafluoro-4-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]acetic acid

2-cyano-2-[2,3,5,6-tetrafluoro-4-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]acetic acid (PubChem CID 66686330) has the molecular formula C30H20F4N2O2 and a molecular weight of 516.49 g/mol. Its IUPAC name is 2-cyano-2-[2,3,5,6-tetrafluoro-4-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]acetic acid.

Molecular Properties

• Compound Name: 2-cyano-2-[2,3,5,6-tetrafluoro-4-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]acetic acid
• PubChem CID: 66686330
• Molecular Formula: C30H20F4N2O2
• Molecular Weight: 516.49 g/mol
• Exact Mass: 516.15
• IUPAC Name: 2-cyano-2-[2,3,5,6-tetrafluoro-4-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]acetic acid
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc(C=c3c(F)c(F)c(=C(C#N)C(=O)O)c(F)c3F)cc2)cc1
• InChI: InChI=1S/C30H20F4N2O2/c1-17-3-9-20(10-4-17)36(21-11-5-18(2)6-12-21)22-13-7-19(8-14-22)15-23-26(31)28(33)25(29(34)27(23)32)24(16-35)30(37)38/h3-15H,1-2H3,(H,37,38)/b23-15-,25-24+
• InChIKey: DACGAUJLKZYIEN-QADSEFCXSA-N
• XLogP: 5.92
• TPSA: 64.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.49
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[2,3,5,6-tetrafluoro-4-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]acetic acid?

The IUPAC name of 2-cyano-2-[2,3,5,6-tetrafluoro-4-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]acetic acid (CID 66686330) is 2-cyano-2-[2,3,5,6-tetrafluoro-4-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]acetic acid.

What is the SMILES notation for 2-cyano-2-[2,3,5,6-tetrafluoro-4-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]acetic acid?

The canonical SMILES for 2-cyano-2-[2,3,5,6-tetrafluoro-4-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]acetic acid is Cc1ccc(N(c2ccc(C)cc2)c2ccc(C=c3c(F)c(F)c(=C(C#N)C(=O)O)c(F)c3F)cc2)cc1.

What is the InChIKey of 2-cyano-2-[2,3,5,6-tetrafluoro-4-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]acetic acid?

The InChIKey is DACGAUJLKZYIEN-QADSEFCXSA-N. The full InChI is InChI=1S/C30H20F4N2O2/c1-17-3-9-20(10-4-17)36(21-11-5-18(2)6-12-21)22-13-7-19(8-14-22)15-23-26(31)28(33)25(29(34)27(23)32)24(16-35)30(37)38/h3-15H,1-2H3,(H,37,38)/b23-15-,25-24+.

What are the key properties of 2-cyano-2-[2,3,5,6-tetrafluoro-4-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]acetic acid?

2-cyano-2-[2,3,5,6-tetrafluoro-4-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]acetic acid has a molecular weight of 516.49 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-2-[2,3,5,6-tetrafluoro-4-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]acetic acid is sourced from PubChem (CID 66686330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).