[4-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylmethyl]phenyl]phosphonic acid

C24H22F2N3O7PS — CID 123491154

IUPAC[4-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylmethyl]phenyl]phosphonic acid
SMILESC/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)Cc3ccc(P(=O)(O)O)cc3)cc2)c(F)c1)C(=O)N=C(N)N
InChIInChI=1S/C24H22F2N3O7PS/c1-14(23(30)29-24(27)28)10-16-11-20(25)22(21(26)12-16)36-17-4-8-19(9-5-17)38(34,35)13-15-2-6-18(7-3-15)37(31,32)33/h2-12H,13H2,1H3,(H2,31,32,33)(H4,27,28,29,30)/b14-10+
InChIKeyNBITYDUHUPQCKT-GXDHUFHOSA-N
MW565.49 g/mol
LogP2.74
Rot. Bonds8

About [4-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylmethyl]phenyl]phosphonic acid

[4-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylmethyl]phenyl]phosphonic acid (PubChem CID 123491154) has the molecular formula C24H22F2N3O7PS and a molecular weight of 565.49 g/mol. Its IUPAC name is [4-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylmethyl]phenyl]phosphonic acid.

Molecular Properties

Compound Name[4-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylmethyl]phenyl]phosphonic acid
PubChem CID123491154
Molecular FormulaC24H22F2N3O7PS
Molecular Weight565.49 g/mol
Exact Mass565.09
IUPAC Name[4-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylmethyl]phenyl]phosphonic acid
SMILESC/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)Cc3ccc(P(=O)(O)O)cc3)cc2)c(F)c1)C(=O)N=C(N)N
InChIInChI=1S/C24H22F2N3O7PS/c1-14(23(30)29-24(27)28)10-16-11-20(25)22(21(26)12-16)36-17-4-8-19(9-5-17)38(34,35)13-15-2-6-18(7-3-15)37(31,32)33/h2-12H,13H2,1H3,(H2,31,32,33)(H4,27,28,29,30)/b14-10+
InChIKeyNBITYDUHUPQCKT-GXDHUFHOSA-N
XLogP2.74
TPSA182.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.49
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylmethyl]phenyl]phosphonic acid?
The IUPAC name of [4-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylmethyl]phenyl]phosphonic acid (CID 123491154) is [4-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylmethyl]phenyl]phosphonic acid.
What is the SMILES notation for [4-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylmethyl]phenyl]phosphonic acid?
The canonical SMILES for [4-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylmethyl]phenyl]phosphonic acid is C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)Cc3ccc(P(=O)(O)O)cc3)cc2)c(F)c1)C(=O)N=C(N)N.
What is the InChIKey of [4-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylmethyl]phenyl]phosphonic acid?
The InChIKey is NBITYDUHUPQCKT-GXDHUFHOSA-N. The full InChI is InChI=1S/C24H22F2N3O7PS/c1-14(23(30)29-24(27)28)10-16-11-20(25)22(21(26)12-16)36-17-4-8-19(9-5-17)38(34,35)13-15-2-6-18(7-3-15)37(31,32)33/h2-12H,13H2,1H3,(H2,31,32,33)(H4,27,28,29,30)/b14-10+.
What are the key properties of [4-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylmethyl]phenyl]phosphonic acid?
[4-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylmethyl]phenyl]phosphonic acid has a molecular weight of 565.49 g/mol, XLogP of 2.74, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylmethyl]phenyl]phosphonic acid is sourced from PubChem (CID 123491154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).