methyl 2-[7-(2,3-dimethoxyphenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate

C25H26O6S — CID 90904517

IUPACmethyl 2-[7-(2,3-dimethoxyphenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
SMILESCOc1cccc(-c2cc(C)cc3c2OC(c2cc(C)ccc2S(=O)(=O)OC)C3)c1OC
InChIInChI=1S/C25H26O6S/c1-15-9-10-23(32(26,27)30-5)20(12-15)22-14-17-11-16(2)13-19(24(17)31-22)18-7-6-8-21(28-3)25(18)29-4/h6-13,22H,14H2,1-5H3
InChIKeyDAGSMUQRCPHJIR-UHFFFAOYSA-N
MW454.54 g/mol
LogP5.00
Rot. Bonds6

About methyl 2-[7-(2,3-dimethoxyphenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate

methyl 2-[7-(2,3-dimethoxyphenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate (PubChem CID 90904517) has the molecular formula C25H26O6S and a molecular weight of 454.54 g/mol. Its IUPAC name is methyl 2-[7-(2,3-dimethoxyphenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate.

Molecular Properties

Compound Namemethyl 2-[7-(2,3-dimethoxyphenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
PubChem CID90904517
Molecular FormulaC25H26O6S
Molecular Weight454.54 g/mol
Exact Mass454.15
IUPAC Namemethyl 2-[7-(2,3-dimethoxyphenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
SMILESCOc1cccc(-c2cc(C)cc3c2OC(c2cc(C)ccc2S(=O)(=O)OC)C3)c1OC
InChIInChI=1S/C25H26O6S/c1-15-9-10-23(32(26,27)30-5)20(12-15)22-14-17-11-16(2)13-19(24(17)31-22)18-7-6-8-21(28-3)25(18)29-4/h6-13,22H,14H2,1-5H3
InChIKeyDAGSMUQRCPHJIR-UHFFFAOYSA-N
XLogP5.00
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 2-[7-(2,3-dimethoxyphenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[5-fluoro-7-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
CID 90772949
methyl 2-[7-(3-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
CID 91117127
methyl 2-[5-chloro-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
CID 91155411
methyl 2-[7-(2,3-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
CID 90736389
methyl 2-[5-fluoro-7-(2-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
CID 87697177
methyl 2-[7-(2,4-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
CID 91096764
methyl 4-methyl-2-[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate
CID 91262951
methyl 4-methyl-2-[7-(3-methylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate
CID 91055829
methyl 2-(5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)-4-methylbenzenesulfonate
CID 90894661
5-chloro-7-(2,3-dimethoxyphenyl)-2-methyl-2,3-dihydro-1-benzofuran
CID 69181308
methyl 4-methyl-2-(3-methylidenecyclobutyl)benzenesulfonate
CID 118078733
1-[(2R)-7-(2,3-dimethoxyphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine
CID 11964408

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-(2,3-dimethoxyphenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate?
The IUPAC name of methyl 2-[7-(2,3-dimethoxyphenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate (CID 90904517) is methyl 2-[7-(2,3-dimethoxyphenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate.
What is the SMILES notation for methyl 2-[7-(2,3-dimethoxyphenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate?
The canonical SMILES for methyl 2-[7-(2,3-dimethoxyphenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate is COc1cccc(-c2cc(C)cc3c2OC(c2cc(C)ccc2S(=O)(=O)OC)C3)c1OC.
What is the InChIKey of methyl 2-[7-(2,3-dimethoxyphenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate?
The InChIKey is DAGSMUQRCPHJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O6S/c1-15-9-10-23(32(26,27)30-5)20(12-15)22-14-17-11-16(2)13-19(24(17)31-22)18-7-6-8-21(28-3)25(18)29-4/h6-13,22H,14H2,1-5H3.
What are the key properties of methyl 2-[7-(2,3-dimethoxyphenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate?
methyl 2-[7-(2,3-dimethoxyphenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate has a molecular weight of 454.54 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-(2,3-dimethoxyphenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate is sourced from PubChem (CID 90904517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).