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

C28H23F9O7S — CID 155262541

IUPAC[3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethyl)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)cc3C(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C28H23F9O7S/c1-15(2)23(38)41-10-8-25(29,30)43-28(36,37)44-26(31,32)9-11-45-18-6-4-16-12-20(24(39)42-22(16)14-18)19-7-5-17(40-3)13-21(19)27(33,34)35/h4-7,12-14H,1,8-11H2,2-3H3
InChIKeyAUUFUMVWKPXXIV-UHFFFAOYSA-N
MW674.53 g/mol
LogP8.25
Rot. Bonds14

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

[3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate (PubChem CID 155262541) has the molecular formula C28H23F9O7S and a molecular weight of 674.53 g/mol. Its IUPAC name is [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethyl)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-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
PubChem CID155262541
Molecular FormulaC28H23F9O7S
Molecular Weight674.53 g/mol
Exact Mass674.10
IUPAC Name[3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethyl)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)cc3C(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C28H23F9O7S/c1-15(2)23(38)41-10-8-25(29,30)43-28(36,37)44-26(31,32)9-11-45-18-6-4-16-12-20(24(39)42-22(16)14-18)19-7-5-17(40-3)13-21(19)27(33,34)35/h4-7,12-14H,1,8-11H2,2-3H3
InChIKeyAUUFUMVWKPXXIV-UHFFFAOYSA-N
XLogP8.25
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.53
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(trifluoromethyl)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-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate (CID 155262541) is [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)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)cc3C(F)(F)F)c(=O)oc2c1.
What is the InChIKey of [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate?
The InChIKey is AUUFUMVWKPXXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F9O7S/c1-15(2)23(38)41-10-8-25(29,30)43-28(36,37)44-26(31,32)9-11-45-18-6-4-16-12-20(24(39)42-22(16)14-18)19-7-5-17(40-3)13-21(19)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-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate?
[3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate has a molecular weight of 674.53 g/mol, XLogP of 8.25, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 155262541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).