[4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexanecarbonyl] 4-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxylate

C46H49FO8 — CID 90390107

IUPAC[4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexanecarbonyl] 4-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxylate
SMILESCOc1c(F)cccc1C1CCc2cc(OC3CCC(C(=O)OC(=O)C4CCC(Oc5ccc6c(c5)CCC(c5ccccc5C)O6)CC4)CC3)ccc2O1
InChIInChI=1S/C46H49FO8/c1-28-6-3-4-7-37(28)42-22-14-31-26-35(20-24-40(31)53-42)51-33-16-10-29(11-17-33)45(48)55-46(49)30-12-18-34(19-13-30)52-36-21-25-41-32(27-36)15-23-43(54-41)38-8-5-9-39(47)44(38)50-2/h3-9,20-21,24-27,29-30,33-34,42-43H,10-19,22-23H2,1-2H3
InChIKeyREUPSLOLVJPVBX-UHFFFAOYSA-N
MW748.89 g/mol
LogP9.92
Rot. Bonds9

About [4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexanecarbonyl] 4-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxylate

[4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexanecarbonyl] 4-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxylate (PubChem CID 90390107) has the molecular formula C46H49FO8 and a molecular weight of 748.89 g/mol. Its IUPAC name is [4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexanecarbonyl] 4-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexanecarbonyl] 4-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxylate
PubChem CID90390107
Molecular FormulaC46H49FO8
Molecular Weight748.89 g/mol
Exact Mass748.34
IUPAC Name[4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexanecarbonyl] 4-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxylate
SMILESCOc1c(F)cccc1C1CCc2cc(OC3CCC(C(=O)OC(=O)C4CCC(Oc5ccc6c(c5)CCC(c5ccccc5C)O6)CC4)CC3)ccc2O1
InChIInChI=1S/C46H49FO8/c1-28-6-3-4-7-37(28)42-22-14-31-26-35(20-24-40(31)53-42)51-33-16-10-29(11-17-33)45(48)55-46(49)30-12-18-34(19-13-30)52-36-21-25-41-32(27-36)15-23-43(54-41)38-8-5-9-39(47)44(38)50-2/h3-9,20-21,24-27,29-30,33-34,42-43H,10-19,22-23H2,1-2H3
InChIKeyREUPSLOLVJPVBX-UHFFFAOYSA-N
XLogP9.92
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.89
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexanecarbonyl] 4-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxylate?
The IUPAC name of [4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexanecarbonyl] 4-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxylate (CID 90390107) is [4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexanecarbonyl] 4-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxylate.
What is the SMILES notation for [4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexanecarbonyl] 4-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxylate?
The canonical SMILES for [4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexanecarbonyl] 4-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxylate is COc1c(F)cccc1C1CCc2cc(OC3CCC(C(=O)OC(=O)C4CCC(Oc5ccc6c(c5)CCC(c5ccccc5C)O6)CC4)CC3)ccc2O1.
What is the InChIKey of [4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexanecarbonyl] 4-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxylate?
The InChIKey is REUPSLOLVJPVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49FO8/c1-28-6-3-4-7-37(28)42-22-14-31-26-35(20-24-40(31)53-42)51-33-16-10-29(11-17-33)45(48)55-46(49)30-12-18-34(19-13-30)52-36-21-25-41-32(27-36)15-23-43(54-41)38-8-5-9-39(47)44(38)50-2/h3-9,20-21,24-27,29-30,33-34,42-43H,10-19,22-23H2,1-2H3.
What are the key properties of [4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexanecarbonyl] 4-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxylate?
[4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexanecarbonyl] 4-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxylate has a molecular weight of 748.89 g/mol, XLogP of 9.92, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexanecarbonyl] 4-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 90390107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).