(2Z)-3-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-fluoro-N'-methyl-N-methylsulfonylpenta-2,4-dienimidamide

C27H31ClFN3O4S — CID 166090972

IUPAC(2Z)-3-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-fluoro-N'-methyl-N-methylsulfonylpenta-2,4-dienimidamide
SMILESC=C/C(COc1ccc(C(C)(C)c2cc(Cl)c(OCCC)c(C#N)c2)cc1)=C(F)\C(=N\C)NS(C)(=O)=O
InChIInChI=1S/C27H31ClFN3O4S/c1-7-13-35-25-19(16-30)14-21(15-23(25)28)27(3,4)20-9-11-22(12-10-20)36-17-18(8-2)24(29)26(31-5)32-37(6,33)34/h8-12,14-15H,2,7,13,17H2,1,3-6H3,(H,31,32)/b24-18-
InChIKeyGBVJEMRRWHNCFD-MOHJPFBDSA-N
MW548.08 g/mol
LogP5.69
Rot. Bonds11

About (2Z)-3-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-fluoro-N'-methyl-N-methylsulfonylpenta-2,4-dienimidamide

(2Z)-3-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-fluoro-N'-methyl-N-methylsulfonylpenta-2,4-dienimidamide (PubChem CID 166090972) has the molecular formula C27H31ClFN3O4S and a molecular weight of 548.08 g/mol. Its IUPAC name is (2Z)-3-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-fluoro-N'-methyl-N-methylsulfonylpenta-2,4-dienimidamide.

Molecular Properties

Compound Name(2Z)-3-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-fluoro-N'-methyl-N-methylsulfonylpenta-2,4-dienimidamide
PubChem CID166090972
Molecular FormulaC27H31ClFN3O4S
Molecular Weight548.08 g/mol
Exact Mass547.17
IUPAC Name(2Z)-3-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-fluoro-N'-methyl-N-methylsulfonylpenta-2,4-dienimidamide
SMILESC=C/C(COc1ccc(C(C)(C)c2cc(Cl)c(OCCC)c(C#N)c2)cc1)=C(F)\C(=N\C)NS(C)(=O)=O
InChIInChI=1S/C27H31ClFN3O4S/c1-7-13-35-25-19(16-30)14-21(15-23(25)28)27(3,4)20-9-11-22(12-10-20)36-17-18(8-2)24(29)26(31-5)32-37(6,33)34/h8-12,14-15H,2,7,13,17H2,1,3-6H3,(H,31,32)/b24-18-
InChIKeyGBVJEMRRWHNCFD-MOHJPFBDSA-N
XLogP5.69
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.08
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-fluoro-N'-methyl-N-methylsulfonylpenta-2,4-dienimidamide?
The IUPAC name of (2Z)-3-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-fluoro-N'-methyl-N-methylsulfonylpenta-2,4-dienimidamide (CID 166090972) is (2Z)-3-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-fluoro-N'-methyl-N-methylsulfonylpenta-2,4-dienimidamide.
What is the SMILES notation for (2Z)-3-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-fluoro-N'-methyl-N-methylsulfonylpenta-2,4-dienimidamide?
The canonical SMILES for (2Z)-3-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-fluoro-N'-methyl-N-methylsulfonylpenta-2,4-dienimidamide is C=C/C(COc1ccc(C(C)(C)c2cc(Cl)c(OCCC)c(C#N)c2)cc1)=C(F)\C(=N\C)NS(C)(=O)=O.
What is the InChIKey of (2Z)-3-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-fluoro-N'-methyl-N-methylsulfonylpenta-2,4-dienimidamide?
The InChIKey is GBVJEMRRWHNCFD-MOHJPFBDSA-N. The full InChI is InChI=1S/C27H31ClFN3O4S/c1-7-13-35-25-19(16-30)14-21(15-23(25)28)27(3,4)20-9-11-22(12-10-20)36-17-18(8-2)24(29)26(31-5)32-37(6,33)34/h8-12,14-15H,2,7,13,17H2,1,3-6H3,(H,31,32)/b24-18-.
What are the key properties of (2Z)-3-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-fluoro-N'-methyl-N-methylsulfonylpenta-2,4-dienimidamide?
(2Z)-3-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-fluoro-N'-methyl-N-methylsulfonylpenta-2,4-dienimidamide has a molecular weight of 548.08 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-fluoro-N'-methyl-N-methylsulfonylpenta-2,4-dienimidamide is sourced from PubChem (CID 166090972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).