4-[1-(3,5-difluoro-4-hydroxyphenyl)-4-[4-(morpholine-4-carbonyl)phenyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanylbenzaldehyde

C28H20F2N2O6S2 — CID 167027484

IUPAC4-[1-(3,5-difluoro-4-hydroxyphenyl)-4-[4-(morpholine-4-carbonyl)phenyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanylbenzaldehyde
SMILESO=Cc1ccc(SC2=C(Sc3ccc(C(=O)N4CCOCC4)cc3)C(=O)N(c3cc(F)c(O)c(F)c3)C2=O)cc1
InChIInChI=1S/C28H20F2N2O6S2/c29-21-13-18(14-22(30)23(21)34)32-27(36)24(39-19-5-1-16(15-33)2-6-19)25(28(32)37)40-20-7-3-17(4-8-20)26(35)31-9-11-38-12-10-31/h1-8,13-15,34H,9-12H2
InChIKeyCRDIEUGZRLKPHW-UHFFFAOYSA-N
MW582.61 g/mol
LogP4.62
Rot. Bonds7

About 4-[1-(3,5-difluoro-4-hydroxyphenyl)-4-[4-(morpholine-4-carbonyl)phenyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanylbenzaldehyde

4-[1-(3,5-difluoro-4-hydroxyphenyl)-4-[4-(morpholine-4-carbonyl)phenyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanylbenzaldehyde (PubChem CID 167027484) has the molecular formula C28H20F2N2O6S2 and a molecular weight of 582.61 g/mol. Its IUPAC name is 4-[1-(3,5-difluoro-4-hydroxyphenyl)-4-[4-(morpholine-4-carbonyl)phenyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanylbenzaldehyde.

Molecular Properties

Compound Name4-[1-(3,5-difluoro-4-hydroxyphenyl)-4-[4-(morpholine-4-carbonyl)phenyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanylbenzaldehyde
PubChem CID167027484
Molecular FormulaC28H20F2N2O6S2
Molecular Weight582.61 g/mol
Exact Mass582.07
IUPAC Name4-[1-(3,5-difluoro-4-hydroxyphenyl)-4-[4-(morpholine-4-carbonyl)phenyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanylbenzaldehyde
SMILESO=Cc1ccc(SC2=C(Sc3ccc(C(=O)N4CCOCC4)cc3)C(=O)N(c3cc(F)c(O)c(F)c3)C2=O)cc1
InChIInChI=1S/C28H20F2N2O6S2/c29-21-13-18(14-22(30)23(21)34)32-27(36)24(39-19-5-1-16(15-33)2-6-19)25(28(32)37)40-20-7-3-17(4-8-20)26(35)31-9-11-38-12-10-31/h1-8,13-15,34H,9-12H2
InChIKeyCRDIEUGZRLKPHW-UHFFFAOYSA-N
XLogP4.62
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.61
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,5-difluoro-4-hydroxyphenyl)-4-[4-(morpholine-4-carbonyl)phenyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanylbenzaldehyde?
The IUPAC name of 4-[1-(3,5-difluoro-4-hydroxyphenyl)-4-[4-(morpholine-4-carbonyl)phenyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanylbenzaldehyde (CID 167027484) is 4-[1-(3,5-difluoro-4-hydroxyphenyl)-4-[4-(morpholine-4-carbonyl)phenyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanylbenzaldehyde.
What is the SMILES notation for 4-[1-(3,5-difluoro-4-hydroxyphenyl)-4-[4-(morpholine-4-carbonyl)phenyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanylbenzaldehyde?
The canonical SMILES for 4-[1-(3,5-difluoro-4-hydroxyphenyl)-4-[4-(morpholine-4-carbonyl)phenyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanylbenzaldehyde is O=Cc1ccc(SC2=C(Sc3ccc(C(=O)N4CCOCC4)cc3)C(=O)N(c3cc(F)c(O)c(F)c3)C2=O)cc1.
What is the InChIKey of 4-[1-(3,5-difluoro-4-hydroxyphenyl)-4-[4-(morpholine-4-carbonyl)phenyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanylbenzaldehyde?
The InChIKey is CRDIEUGZRLKPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2N2O6S2/c29-21-13-18(14-22(30)23(21)34)32-27(36)24(39-19-5-1-16(15-33)2-6-19)25(28(32)37)40-20-7-3-17(4-8-20)26(35)31-9-11-38-12-10-31/h1-8,13-15,34H,9-12H2.
What are the key properties of 4-[1-(3,5-difluoro-4-hydroxyphenyl)-4-[4-(morpholine-4-carbonyl)phenyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanylbenzaldehyde?
4-[1-(3,5-difluoro-4-hydroxyphenyl)-4-[4-(morpholine-4-carbonyl)phenyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanylbenzaldehyde has a molecular weight of 582.61 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,5-difluoro-4-hydroxyphenyl)-4-[4-(morpholine-4-carbonyl)phenyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanylbenzaldehyde is sourced from PubChem (CID 167027484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).