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

C27H21F9O8S — CID 153306073

IUPAC[3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate
SMILESC=CC(=O)OCCC(F)(F)OC(F)(F)OC(F)(F)CCSc1ccc2cc(-c3ccc(OC)cc3OC(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C27H21F9O8S/c1-3-22(37)40-10-8-24(28,29)43-27(35,36)44-25(30,31)9-11-45-17-6-4-15-12-19(23(38)41-20(15)14-17)18-7-5-16(39-2)13-21(18)42-26(32,33)34/h3-7,12-14H,1,8-11H2,2H3
InChIKeyJMDYMFYJXILLMN-UHFFFAOYSA-N
MW676.51 g/mol
LogP7.74
Rot. Bonds15

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

[3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate (PubChem CID 153306073) has the molecular formula C27H21F9O8S and a molecular weight of 676.51 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] prop-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] prop-2-enoate
PubChem CID153306073
Molecular FormulaC27H21F9O8S
Molecular Weight676.51 g/mol
Exact Mass676.08
IUPAC Name[3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate
SMILESC=CC(=O)OCCC(F)(F)OC(F)(F)OC(F)(F)CCSc1ccc2cc(-c3ccc(OC)cc3OC(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C27H21F9O8S/c1-3-22(37)40-10-8-24(28,29)43-27(35,36)44-25(30,31)9-11-45-17-6-4-15-12-19(23(38)41-20(15)14-17)18-7-5-16(39-2)13-21(18)42-26(32,33)34/h3-7,12-14H,1,8-11H2,2H3
InChIKeyJMDYMFYJXILLMN-UHFFFAOYSA-N
XLogP7.74
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.51
LogP ≤ 57.74
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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] prop-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] prop-2-enoate (CID 153306073) is [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-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] prop-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] prop-2-enoate is C=CC(=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] prop-2-enoate?
The InChIKey is JMDYMFYJXILLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F9O8S/c1-3-22(37)40-10-8-24(28,29)43-27(35,36)44-25(30,31)9-11-45-17-6-4-15-12-19(23(38)41-20(15)14-17)18-7-5-16(39-2)13-21(18)42-26(32,33)34/h3-7,12-14H,1,8-11H2,2H3.
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] prop-2-enoate?
[3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate has a molecular weight of 676.51 g/mol, XLogP of 7.74, 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] prop-2-enoate is sourced from PubChem (CID 153306073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).