[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

C34H24F3N3O7S — CID 21172830

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(Sc4nc(-c5ccc(OC)cc5)cc(C(F)(F)F)c4C#N)C3=O)cc2)cc1
InChIInChI=1S/C34H24F3N3O7S/c1-45-23-11-5-19(6-12-23)27-15-26(34(35,36)37)25(17-38)31(39-27)48-29-16-30(42)40(32(29)43)22-9-3-21(4-10-22)33(44)47-18-28(41)20-7-13-24(46-2)14-8-20/h3-15,29H,16,18H2,1-2H3
InChIKeyPDNYYZMJZNWYMC-UHFFFAOYSA-N
MW675.64 g/mol
LogP6.12
Rot. Bonds10

About [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21172830) has the molecular formula C34H24F3N3O7S and a molecular weight of 675.64 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID21172830
Molecular FormulaC34H24F3N3O7S
Molecular Weight675.64 g/mol
Exact Mass675.13
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(Sc4nc(-c5ccc(OC)cc5)cc(C(F)(F)F)c4C#N)C3=O)cc2)cc1
InChIInChI=1S/C34H24F3N3O7S/c1-45-23-11-5-19(6-12-23)27-15-26(34(35,36)37)25(17-38)31(39-27)48-29-16-30(42)40(32(29)43)22-9-3-21(4-10-22)33(44)47-18-28(41)20-7-13-24(46-2)14-8-20/h3-15,29H,16,18H2,1-2H3
InChIKeyPDNYYZMJZNWYMC-UHFFFAOYSA-N
XLogP6.12
TPSA135.89 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.64
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21172830) is [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is COc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(Sc4nc(-c5ccc(OC)cc5)cc(C(F)(F)F)c4C#N)C3=O)cc2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is PDNYYZMJZNWYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F3N3O7S/c1-45-23-11-5-19(6-12-23)27-15-26(34(35,36)37)25(17-38)31(39-27)48-29-16-30(42)40(32(29)43)22-9-3-21(4-10-22)33(44)47-18-28(41)20-7-13-24(46-2)14-8-20/h3-15,29H,16,18H2,1-2H3.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 675.64 g/mol, XLogP of 6.12, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21172830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).