[4,4-difluoro-7-[1-[[2-hydroxy-3-(2-methoxy-4-methylphenyl)-2H-thiochromen-7-yl]oxy]-3-[3-(2-methoxy-4-methylphenyl)-2-oxothiochromen-7-yl]oxypropan-2-yl]oxyheptyl] prop-2-enoate

C47H48F2O9S2 — CID 146412006

IUPAC[4,4-difluoro-7-[1-[[2-hydroxy-3-(2-methoxy-4-methylphenyl)-2H-thiochromen-7-yl]oxy]-3-[3-(2-methoxy-4-methylphenyl)-2-oxothiochromen-7-yl]oxypropan-2-yl]oxyheptyl] prop-2-enoate
SMILESC=CC(=O)OCCCC(F)(F)CCCOC(COc1ccc2c(c1)SC(O)C(c1ccc(C)cc1OC)=C2)COc1ccc2cc(-c3ccc(C)cc3OC)c(=O)sc2c1
InChIInChI=1S/C47H48F2O9S2/c1-6-44(50)56-20-8-18-47(48,49)17-7-19-55-35(27-57-33-13-11-31-23-38(45(51)59-42(31)25-33)36-15-9-29(2)21-40(36)53-4)28-58-34-14-12-32-24-39(46(52)60-43(32)26-34)37-16-10-30(3)22-41(37)54-5/h6,9-16,21-26,35,45,51H,1,7-8,17-20,27-28H2,2-5H3
InChIKeyJBXBSKLHCVPMPL-UHFFFAOYSA-N
MW859.02 g/mol
LogP10.30
Rot. Bonds20

About [4,4-difluoro-7-[1-[[2-hydroxy-3-(2-methoxy-4-methylphenyl)-2H-thiochromen-7-yl]oxy]-3-[3-(2-methoxy-4-methylphenyl)-2-oxothiochromen-7-yl]oxypropan-2-yl]oxyheptyl] prop-2-enoate

[4,4-difluoro-7-[1-[[2-hydroxy-3-(2-methoxy-4-methylphenyl)-2H-thiochromen-7-yl]oxy]-3-[3-(2-methoxy-4-methylphenyl)-2-oxothiochromen-7-yl]oxypropan-2-yl]oxyheptyl] prop-2-enoate (PubChem CID 146412006) has the molecular formula C47H48F2O9S2 and a molecular weight of 859.02 g/mol. Its IUPAC name is [4,4-difluoro-7-[1-[[2-hydroxy-3-(2-methoxy-4-methylphenyl)-2H-thiochromen-7-yl]oxy]-3-[3-(2-methoxy-4-methylphenyl)-2-oxothiochromen-7-yl]oxypropan-2-yl]oxyheptyl] prop-2-enoate.

Molecular Properties

Compound Name[4,4-difluoro-7-[1-[[2-hydroxy-3-(2-methoxy-4-methylphenyl)-2H-thiochromen-7-yl]oxy]-3-[3-(2-methoxy-4-methylphenyl)-2-oxothiochromen-7-yl]oxypropan-2-yl]oxyheptyl] prop-2-enoate
PubChem CID146412006
Molecular FormulaC47H48F2O9S2
Molecular Weight859.02 g/mol
Exact Mass858.27
IUPAC Name[4,4-difluoro-7-[1-[[2-hydroxy-3-(2-methoxy-4-methylphenyl)-2H-thiochromen-7-yl]oxy]-3-[3-(2-methoxy-4-methylphenyl)-2-oxothiochromen-7-yl]oxypropan-2-yl]oxyheptyl] prop-2-enoate
SMILESC=CC(=O)OCCCC(F)(F)CCCOC(COc1ccc2c(c1)SC(O)C(c1ccc(C)cc1OC)=C2)COc1ccc2cc(-c3ccc(C)cc3OC)c(=O)sc2c1
InChIInChI=1S/C47H48F2O9S2/c1-6-44(50)56-20-8-18-47(48,49)17-7-19-55-35(27-57-33-13-11-31-23-38(45(51)59-42(31)25-33)36-15-9-29(2)21-40(36)53-4)28-58-34-14-12-32-24-39(46(52)60-43(32)26-34)37-16-10-30(3)22-41(37)54-5/h6,9-16,21-26,35,45,51H,1,7-8,17-20,27-28H2,2-5H3
InChIKeyJBXBSKLHCVPMPL-UHFFFAOYSA-N
XLogP10.30
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.02
LogP ≤ 510.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-7-[1-[[2-hydroxy-3-(2-methoxy-4-methylphenyl)-2H-thiochromen-7-yl]oxy]-3-[3-(2-methoxy-4-methylphenyl)-2-oxothiochromen-7-yl]oxypropan-2-yl]oxyheptyl] prop-2-enoate?
The IUPAC name of [4,4-difluoro-7-[1-[[2-hydroxy-3-(2-methoxy-4-methylphenyl)-2H-thiochromen-7-yl]oxy]-3-[3-(2-methoxy-4-methylphenyl)-2-oxothiochromen-7-yl]oxypropan-2-yl]oxyheptyl] prop-2-enoate (CID 146412006) is [4,4-difluoro-7-[1-[[2-hydroxy-3-(2-methoxy-4-methylphenyl)-2H-thiochromen-7-yl]oxy]-3-[3-(2-methoxy-4-methylphenyl)-2-oxothiochromen-7-yl]oxypropan-2-yl]oxyheptyl] prop-2-enoate.
What is the SMILES notation for [4,4-difluoro-7-[1-[[2-hydroxy-3-(2-methoxy-4-methylphenyl)-2H-thiochromen-7-yl]oxy]-3-[3-(2-methoxy-4-methylphenyl)-2-oxothiochromen-7-yl]oxypropan-2-yl]oxyheptyl] prop-2-enoate?
The canonical SMILES for [4,4-difluoro-7-[1-[[2-hydroxy-3-(2-methoxy-4-methylphenyl)-2H-thiochromen-7-yl]oxy]-3-[3-(2-methoxy-4-methylphenyl)-2-oxothiochromen-7-yl]oxypropan-2-yl]oxyheptyl] prop-2-enoate is C=CC(=O)OCCCC(F)(F)CCCOC(COc1ccc2c(c1)SC(O)C(c1ccc(C)cc1OC)=C2)COc1ccc2cc(-c3ccc(C)cc3OC)c(=O)sc2c1.
What is the InChIKey of [4,4-difluoro-7-[1-[[2-hydroxy-3-(2-methoxy-4-methylphenyl)-2H-thiochromen-7-yl]oxy]-3-[3-(2-methoxy-4-methylphenyl)-2-oxothiochromen-7-yl]oxypropan-2-yl]oxyheptyl] prop-2-enoate?
The InChIKey is JBXBSKLHCVPMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48F2O9S2/c1-6-44(50)56-20-8-18-47(48,49)17-7-19-55-35(27-57-33-13-11-31-23-38(45(51)59-42(31)25-33)36-15-9-29(2)21-40(36)53-4)28-58-34-14-12-32-24-39(46(52)60-43(32)26-34)37-16-10-30(3)22-41(37)54-5/h6,9-16,21-26,35,45,51H,1,7-8,17-20,27-28H2,2-5H3.
What are the key properties of [4,4-difluoro-7-[1-[[2-hydroxy-3-(2-methoxy-4-methylphenyl)-2H-thiochromen-7-yl]oxy]-3-[3-(2-methoxy-4-methylphenyl)-2-oxothiochromen-7-yl]oxypropan-2-yl]oxyheptyl] prop-2-enoate?
[4,4-difluoro-7-[1-[[2-hydroxy-3-(2-methoxy-4-methylphenyl)-2H-thiochromen-7-yl]oxy]-3-[3-(2-methoxy-4-methylphenyl)-2-oxothiochromen-7-yl]oxypropan-2-yl]oxyheptyl] prop-2-enoate has a molecular weight of 859.02 g/mol, XLogP of 10.30, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-7-[1-[[2-hydroxy-3-(2-methoxy-4-methylphenyl)-2H-thiochromen-7-yl]oxy]-3-[3-(2-methoxy-4-methylphenyl)-2-oxothiochromen-7-yl]oxypropan-2-yl]oxyheptyl] prop-2-enoate is sourced from PubChem (CID 146412006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).