6-[(2-chloro-6-fluorophenyl)methoxy]-2-(3-ethoxy-2,2-dimethylbut-3-enyl)-4-(3-methoxy-4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromene

C32H36ClFO6S — CID 123431402

About 6-[(2-chloro-6-fluorophenyl)methoxy]-2-(3-ethoxy-2,2-dimethylbut-3-enyl)-4-(3-methoxy-4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromene

6-[(2-chloro-6-fluorophenyl)methoxy]-2-(3-ethoxy-2,2-dimethylbut-3-enyl)-4-(3-methoxy-4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromene (PubChem CID 123431402) has the molecular formula C32H36ClFO6S and a molecular weight of 603.15 g/mol. Its IUPAC name is 6-[(2-chloro-6-fluorophenyl)methoxy]-2-(3-ethoxy-2,2-dimethylbut-3-enyl)-4-(3-methoxy-4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromene.

Molecular Properties

• Compound Name: 6-[(2-chloro-6-fluorophenyl)methoxy]-2-(3-ethoxy-2,2-dimethylbut-3-enyl)-4-(3-methoxy-4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromene
• PubChem CID: 123431402
• Molecular Formula: C32H36ClFO6S
• Molecular Weight: 603.15 g/mol
• Exact Mass: 602.19
• IUPAC Name: 6-[(2-chloro-6-fluorophenyl)methoxy]-2-(3-ethoxy-2,2-dimethylbut-3-enyl)-4-(3-methoxy-4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromene
• SMILES: C=C(OCC)C(C)(C)CC1CC(S(=O)(=O)c2ccc(C)c(OC)c2)c2cc(OCc3c(F)cccc3Cl)ccc2O1
• InChI: InChI=1S/C32H36ClFO6S/c1-7-38-21(3)32(4,5)18-23-16-31(41(35,36)24-13-11-20(2)30(17-24)37-6)25-15-22(12-14-29(25)40-23)39-19-26-27(33)9-8-10-28(26)34/h8-15,17,23,31H,3,7,16,18-19H2,1-2,4-6H3
• InChIKey: MHNIJGROOQOVBM-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.15
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-6-fluorophenyl)methoxy]-2-(3-ethoxy-2,2-dimethylbut-3-enyl)-4-(3-methoxy-4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromene?

The IUPAC name of 6-[(2-chloro-6-fluorophenyl)methoxy]-2-(3-ethoxy-2,2-dimethylbut-3-enyl)-4-(3-methoxy-4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromene (CID 123431402) is 6-[(2-chloro-6-fluorophenyl)methoxy]-2-(3-ethoxy-2,2-dimethylbut-3-enyl)-4-(3-methoxy-4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromene.

What is the SMILES notation for 6-[(2-chloro-6-fluorophenyl)methoxy]-2-(3-ethoxy-2,2-dimethylbut-3-enyl)-4-(3-methoxy-4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromene?

The canonical SMILES for 6-[(2-chloro-6-fluorophenyl)methoxy]-2-(3-ethoxy-2,2-dimethylbut-3-enyl)-4-(3-methoxy-4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromene is C=C(OCC)C(C)(C)CC1CC(S(=O)(=O)c2ccc(C)c(OC)c2)c2cc(OCc3c(F)cccc3Cl)ccc2O1.

What is the InChIKey of 6-[(2-chloro-6-fluorophenyl)methoxy]-2-(3-ethoxy-2,2-dimethylbut-3-enyl)-4-(3-methoxy-4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromene?

The InChIKey is MHNIJGROOQOVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClFO6S/c1-7-38-21(3)32(4,5)18-23-16-31(41(35,36)24-13-11-20(2)30(17-24)37-6)25-15-22(12-14-29(25)40-23)39-19-26-27(33)9-8-10-28(26)34/h8-15,17,23,31H,3,7,16,18-19H2,1-2,4-6H3.

What are the key properties of 6-[(2-chloro-6-fluorophenyl)methoxy]-2-(3-ethoxy-2,2-dimethylbut-3-enyl)-4-(3-methoxy-4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromene?

6-[(2-chloro-6-fluorophenyl)methoxy]-2-(3-ethoxy-2,2-dimethylbut-3-enyl)-4-(3-methoxy-4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromene has a molecular weight of 603.15 g/mol, XLogP of 8.01, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-chloro-6-fluorophenyl)methoxy]-2-(3-ethoxy-2,2-dimethylbut-3-enyl)-4-(3-methoxy-4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromene is sourced from PubChem (CID 123431402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).