[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate

C20H13F3O5S — CID 140898568

IUPAC[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate
SMILESC=CC(=O)OCSc1ccc2cc(-c3ccc(OC(F)(F)F)cc3)c(=O)oc2c1
InChIInChI=1S/C20H13F3O5S/c1-2-18(24)26-11-29-15-8-5-13-9-16(19(25)27-17(13)10-15)12-3-6-14(7-4-12)28-20(21,22)23/h2-10H,1,11H2
InChIKeyYEEHGCRSHNUYIV-UHFFFAOYSA-N
MW422.38 g/mol
LogP5.14
Rot. Bonds6

About [2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate

[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate (PubChem CID 140898568) has the molecular formula C20H13F3O5S and a molecular weight of 422.38 g/mol. Its IUPAC name is [2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate
PubChem CID140898568
Molecular FormulaC20H13F3O5S
Molecular Weight422.38 g/mol
Exact Mass422.04
IUPAC Name[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate
SMILESC=CC(=O)OCSc1ccc2cc(-c3ccc(OC(F)(F)F)cc3)c(=O)oc2c1
InChIInChI=1S/C20H13F3O5S/c1-2-18(24)26-11-29-15-8-5-13-9-16(19(25)27-17(13)10-15)12-3-6-14(7-4-12)28-20(21,22)23/h2-10H,1,11H2
InChIKeyYEEHGCRSHNUYIV-UHFFFAOYSA-N
XLogP5.14
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.38
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

[3-[4-ethyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl prop-2-enoate;[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate;tris([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl prop-2-enoate);bis([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate);[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate
CID 159272392
[3-[4-ethyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl 2-methylprop-2-enoate;[3-[4-ethyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl prop-2-enoate;[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl 2-methylprop-2-enoate;[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate;tris([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl prop-2-enoate);bis([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate);[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate
CID 163907460
[3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-methylpropyl] prop-2-enoate
CID 170017631
ethane;[(E)-8-(2-oxo-3-phenylchromen-7-yl)oxyoct-4-enyl] prop-2-enoate
CID 145263388
[4,4,4-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate
CID 153306074
12-[3-(4-methoxyphenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxydodecyl prop-2-enoate
CID 162356742
[2-oxo-3-(2,4,6-trimethylphenyl)chromen-7-yl]oxymethyl prop-2-enoate
CID 126606432
[3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-hexyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanyloctyl] prop-2-enoate
CID 170022747
6-nitro-3-[4-(trifluoromethoxy)phenyl]chromen-2-one
CID 170776276
2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxyacetamide
CID 1253105
11-[2,7-dioxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-6-yl]undecyl 2,3-diaminopropanoate
CID 162356707
[3,3,3-trifluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] prop-2-enoate
CID 146390863

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate?
The IUPAC name of [2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate (CID 140898568) is [2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate.
What is the SMILES notation for [2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate?
The canonical SMILES for [2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate is C=CC(=O)OCSc1ccc2cc(-c3ccc(OC(F)(F)F)cc3)c(=O)oc2c1.
What is the InChIKey of [2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate?
The InChIKey is YEEHGCRSHNUYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3O5S/c1-2-18(24)26-11-29-15-8-5-13-9-16(19(25)27-17(13)10-15)12-3-6-14(7-4-12)28-20(21,22)23/h2-10H,1,11H2.
What are the key properties of [2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate?
[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate has a molecular weight of 422.38 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate is sourced from PubChem (CID 140898568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).