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

C29H30ClFO6S — CID 123523982

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

6-[(2-chloro-6-fluorophenyl)methoxy]-2-(3-methoxybut-3-enyl)-4-(3-methoxy-4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromene (PubChem CID 123523982) has the molecular formula C29H30ClFO6S and a molecular weight of 561.07 g/mol. Its IUPAC name is 6-[(2-chloro-6-fluorophenyl)methoxy]-2-(3-methoxybut-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-methoxybut-3-enyl)-4-(3-methoxy-4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromene
• PubChem CID: 123523982
• Molecular Formula: C29H30ClFO6S
• Molecular Weight: 561.07 g/mol
• Exact Mass: 560.14
• IUPAC Name: 6-[(2-chloro-6-fluorophenyl)methoxy]-2-(3-methoxybut-3-enyl)-4-(3-methoxy-4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromene
• SMILES: C=C(CCC1CC(S(=O)(=O)c2ccc(C)c(OC)c2)c2cc(OCc3c(F)cccc3Cl)ccc2O1)OC
• InChI: InChI=1S/C29H30ClFO6S/c1-18-8-12-22(16-28(18)35-4)38(32,33)29-15-21(10-9-19(2)34-3)37-27-13-11-20(14-23(27)29)36-17-24-25(30)6-5-7-26(24)31/h5-8,11-14,16,21,29H,2,9-10,15,17H2,1,3-4H3
• InChIKey: WVPGDAAQIGWBBX-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.07
LogP ≤ 5	6.98
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-methoxybut-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-methoxybut-3-enyl)-4-(3-methoxy-4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromene (CID 123523982) is 6-[(2-chloro-6-fluorophenyl)methoxy]-2-(3-methoxybut-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-methoxybut-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-methoxybut-3-enyl)-4-(3-methoxy-4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromene is C=C(CCC1CC(S(=O)(=O)c2ccc(C)c(OC)c2)c2cc(OCc3c(F)cccc3Cl)ccc2O1)OC.

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

The InChIKey is WVPGDAAQIGWBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFO6S/c1-18-8-12-22(16-28(18)35-4)38(32,33)29-15-21(10-9-19(2)34-3)37-27-13-11-20(14-23(27)29)36-17-24-25(30)6-5-7-26(24)31/h5-8,11-14,16,21,29H,2,9-10,15,17H2,1,3-4H3.

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

6-[(2-chloro-6-fluorophenyl)methoxy]-2-(3-methoxybut-3-enyl)-4-(3-methoxy-4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromene has a molecular weight of 561.07 g/mol, XLogP of 6.98, 10 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-methoxybut-3-enyl)-4-(3-methoxy-4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromene is sourced from PubChem (CID 123523982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).