1-(3,5-difluoro-4-hydroxyphenyl)-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione

C32H27F2N3O7S2 — CID 139542626

IUPAC1-(3,5-difluoro-4-hydroxyphenyl)-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione
SMILESO=C(c1ccc(SC2=C(Sc3ccc(C(=O)N4CCOCC4)cc3)C(=O)N(c3cc(F)c(O)c(F)c3)C2=O)cc1)N1CCOCC1
InChIInChI=1S/C32H27F2N3O7S2/c33-24-17-21(18-25(34)26(24)38)37-31(41)27(45-22-5-1-19(2-6-22)29(39)35-9-13-43-14-10-35)28(32(37)42)46-23-7-3-20(4-8-23)30(40)36-11-15-44-16-12-36/h1-8,17-18,38H,9-16H2
InChIKeyXNGBWLZIKMQZTP-UHFFFAOYSA-N
MW667.71 g/mol
LogP4.28
Rot. Bonds7

About 1-(3,5-difluoro-4-hydroxyphenyl)-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione

1-(3,5-difluoro-4-hydroxyphenyl)-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione (PubChem CID 139542626) has the molecular formula C32H27F2N3O7S2 and a molecular weight of 667.71 g/mol. Its IUPAC name is 1-(3,5-difluoro-4-hydroxyphenyl)-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,5-difluoro-4-hydroxyphenyl)-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione
PubChem CID139542626
Molecular FormulaC32H27F2N3O7S2
Molecular Weight667.71 g/mol
Exact Mass667.13
IUPAC Name1-(3,5-difluoro-4-hydroxyphenyl)-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione
SMILESO=C(c1ccc(SC2=C(Sc3ccc(C(=O)N4CCOCC4)cc3)C(=O)N(c3cc(F)c(O)c(F)c3)C2=O)cc1)N1CCOCC1
InChIInChI=1S/C32H27F2N3O7S2/c33-24-17-21(18-25(34)26(24)38)37-31(41)27(45-22-5-1-19(2-6-22)29(39)35-9-13-43-14-10-35)28(32(37)42)46-23-7-3-20(4-8-23)30(40)36-11-15-44-16-12-36/h1-8,17-18,38H,9-16H2
InChIKeyXNGBWLZIKMQZTP-UHFFFAOYSA-N
XLogP4.28
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.71
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluoro-4-hydroxyphenyl)-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione?
The IUPAC name of 1-(3,5-difluoro-4-hydroxyphenyl)-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione (CID 139542626) is 1-(3,5-difluoro-4-hydroxyphenyl)-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-(3,5-difluoro-4-hydroxyphenyl)-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione?
The canonical SMILES for 1-(3,5-difluoro-4-hydroxyphenyl)-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione is O=C(c1ccc(SC2=C(Sc3ccc(C(=O)N4CCOCC4)cc3)C(=O)N(c3cc(F)c(O)c(F)c3)C2=O)cc1)N1CCOCC1.
What is the InChIKey of 1-(3,5-difluoro-4-hydroxyphenyl)-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione?
The InChIKey is XNGBWLZIKMQZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F2N3O7S2/c33-24-17-21(18-25(34)26(24)38)37-31(41)27(45-22-5-1-19(2-6-22)29(39)35-9-13-43-14-10-35)28(32(37)42)46-23-7-3-20(4-8-23)30(40)36-11-15-44-16-12-36/h1-8,17-18,38H,9-16H2.
What are the key properties of 1-(3,5-difluoro-4-hydroxyphenyl)-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione?
1-(3,5-difluoro-4-hydroxyphenyl)-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione has a molecular weight of 667.71 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluoro-4-hydroxyphenyl)-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione is sourced from PubChem (CID 139542626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).