8-[2,8-dioxo-3-[2-[(trifluoro-λ4-sulfanyl)methyl]phenyl]pyrano[2,3-c]pyridin-7-yl]octyl prop-2-enoate

C26H28F3NO5S — CID 168824333

IUPAC8-[2,8-dioxo-3-[2-[(trifluoro-λ4-sulfanyl)methyl]phenyl]pyrano[2,3-c]pyridin-7-yl]octyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCn1ccc2cc(-c3ccccc3CS(F)(F)F)c(=O)oc2c1=O
InChIInChI=1S/C26H28F3NO5S/c1-2-23(31)34-16-10-6-4-3-5-9-14-30-15-13-19-17-22(26(33)35-24(19)25(30)32)21-12-8-7-11-20(21)18-36(27,28)29/h2,7-8,11-13,15,17H,1,3-6,9-10,14,16,18H2
InChIKeyCTAKTHMURRMESA-UHFFFAOYSA-N
MW523.57 g/mol
LogP6.65
Rot. Bonds13

About 8-[2,8-dioxo-3-[2-[(trifluoro-λ4-sulfanyl)methyl]phenyl]pyrano[2,3-c]pyridin-7-yl]octyl prop-2-enoate

8-[2,8-dioxo-3-[2-[(trifluoro-λ4-sulfanyl)methyl]phenyl]pyrano[2,3-c]pyridin-7-yl]octyl prop-2-enoate (PubChem CID 168824333) has the molecular formula C26H28F3NO5S and a molecular weight of 523.57 g/mol. Its IUPAC name is 8-[2,8-dioxo-3-[2-[(trifluoro-λ4-sulfanyl)methyl]phenyl]pyrano[2,3-c]pyridin-7-yl]octyl prop-2-enoate.

Molecular Properties

Compound Name8-[2,8-dioxo-3-[2-[(trifluoro-λ4-sulfanyl)methyl]phenyl]pyrano[2,3-c]pyridin-7-yl]octyl prop-2-enoate
PubChem CID168824333
Molecular FormulaC26H28F3NO5S
Molecular Weight523.57 g/mol
Exact Mass523.16
IUPAC Name8-[2,8-dioxo-3-[2-[(trifluoro-λ4-sulfanyl)methyl]phenyl]pyrano[2,3-c]pyridin-7-yl]octyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCn1ccc2cc(-c3ccccc3CS(F)(F)F)c(=O)oc2c1=O
InChIInChI=1S/C26H28F3NO5S/c1-2-23(31)34-16-10-6-4-3-5-9-14-30-15-13-19-17-22(26(33)35-24(19)25(30)32)21-12-8-7-11-20(21)18-36(27,28)29/h2,7-8,11-13,15,17H,1,3-6,9-10,14,16,18H2
InChIKeyCTAKTHMURRMESA-UHFFFAOYSA-N
XLogP6.65
TPSA78.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.57
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2,8-dioxo-3-[2-[(trifluoro-λ4-sulfanyl)methyl]phenyl]pyrano[2,3-c]pyridin-7-yl]octyl prop-2-enoate?
The IUPAC name of 8-[2,8-dioxo-3-[2-[(trifluoro-λ4-sulfanyl)methyl]phenyl]pyrano[2,3-c]pyridin-7-yl]octyl prop-2-enoate (CID 168824333) is 8-[2,8-dioxo-3-[2-[(trifluoro-λ4-sulfanyl)methyl]phenyl]pyrano[2,3-c]pyridin-7-yl]octyl prop-2-enoate.
What is the SMILES notation for 8-[2,8-dioxo-3-[2-[(trifluoro-λ4-sulfanyl)methyl]phenyl]pyrano[2,3-c]pyridin-7-yl]octyl prop-2-enoate?
The canonical SMILES for 8-[2,8-dioxo-3-[2-[(trifluoro-λ4-sulfanyl)methyl]phenyl]pyrano[2,3-c]pyridin-7-yl]octyl prop-2-enoate is C=CC(=O)OCCCCCCCCn1ccc2cc(-c3ccccc3CS(F)(F)F)c(=O)oc2c1=O.
What is the InChIKey of 8-[2,8-dioxo-3-[2-[(trifluoro-λ4-sulfanyl)methyl]phenyl]pyrano[2,3-c]pyridin-7-yl]octyl prop-2-enoate?
The InChIKey is CTAKTHMURRMESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO5S/c1-2-23(31)34-16-10-6-4-3-5-9-14-30-15-13-19-17-22(26(33)35-24(19)25(30)32)21-12-8-7-11-20(21)18-36(27,28)29/h2,7-8,11-13,15,17H,1,3-6,9-10,14,16,18H2.
What are the key properties of 8-[2,8-dioxo-3-[2-[(trifluoro-λ4-sulfanyl)methyl]phenyl]pyrano[2,3-c]pyridin-7-yl]octyl prop-2-enoate?
8-[2,8-dioxo-3-[2-[(trifluoro-λ4-sulfanyl)methyl]phenyl]pyrano[2,3-c]pyridin-7-yl]octyl prop-2-enoate has a molecular weight of 523.57 g/mol, XLogP of 6.65, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2,8-dioxo-3-[2-[(trifluoro-λ4-sulfanyl)methyl]phenyl]pyrano[2,3-c]pyridin-7-yl]octyl prop-2-enoate is sourced from PubChem (CID 168824333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).