[3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate

C28H23F9O8S — CID 153306134

IUPAC[3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(F)(F)OC(F)(F)OC(F)(F)CCSc1ccc2cc(-c3ccc(OC)cc3OC(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C28H23F9O8S/c1-15(2)23(38)41-10-8-25(29,30)44-28(36,37)45-26(31,32)9-11-46-18-6-4-16-12-20(24(39)42-21(16)14-18)19-7-5-17(40-3)13-22(19)43-27(33,34)35/h4-7,12-14H,1,8-11H2,2-3H3
InChIKeyQGYGGFJFNOFPTN-UHFFFAOYSA-N
MW690.53 g/mol
LogP8.13
Rot. Bonds15

About [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate

[3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate (PubChem CID 153306134) has the molecular formula C28H23F9O8S and a molecular weight of 690.53 g/mol. Its IUPAC name is [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
PubChem CID153306134
Molecular FormulaC28H23F9O8S
Molecular Weight690.53 g/mol
Exact Mass690.10
IUPAC Name[3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(F)(F)OC(F)(F)OC(F)(F)CCSc1ccc2cc(-c3ccc(OC)cc3OC(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C28H23F9O8S/c1-15(2)23(38)41-10-8-25(29,30)44-28(36,37)45-26(31,32)9-11-46-18-6-4-16-12-20(24(39)42-21(16)14-18)19-7-5-17(40-3)13-22(19)43-27(33,34)35/h4-7,12-14H,1,8-11H2,2-3H3
InChIKeyQGYGGFJFNOFPTN-UHFFFAOYSA-N
XLogP8.13
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.53
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate (CID 153306134) is [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(F)(F)OC(F)(F)OC(F)(F)CCSc1ccc2cc(-c3ccc(OC)cc3OC(F)(F)F)c(=O)oc2c1.
What is the InChIKey of [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate?
The InChIKey is QGYGGFJFNOFPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F9O8S/c1-15(2)23(38)41-10-8-25(29,30)44-28(36,37)45-26(31,32)9-11-46-18-6-4-16-12-20(24(39)42-21(16)14-18)19-7-5-17(40-3)13-22(19)43-27(33,34)35/h4-7,12-14H,1,8-11H2,2-3H3.
What are the key properties of [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate?
[3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate has a molecular weight of 690.53 g/mol, XLogP of 8.13, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 153306134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).