(E,2E)-4-[4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]phenoxy]-2-prop-2-enylidenehept-3-enenitrile

C23H29FN2O3S — CID 166655477

IUPAC(E,2E)-4-[4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]phenoxy]-2-prop-2-enylidenehept-3-enenitrile
SMILES[H]/N=C(\CC)C(C)(C)S(=O)(=O)Cc1cc(O/C(=C/C(C#N)=C\C=C)CCC)ccc1F
InChIInChI=1S/C23H29FN2O3S/c1-6-9-17(15-25)13-19(10-7-2)29-20-11-12-21(24)18(14-20)16-30(27,28)23(4,5)22(26)8-3/h6,9,11-14,26H,1,7-8,10,16H2,2-5H3/b17-9+,19-13+,26-22+
InChIKeyDPFROBOANGRFBN-AGZCKAIFSA-N
MW432.56 g/mol
LogP5.65
Rot. Bonds11

About (E,2E)-4-[4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]phenoxy]-2-prop-2-enylidenehept-3-enenitrile

(E,2E)-4-[4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]phenoxy]-2-prop-2-enylidenehept-3-enenitrile (PubChem CID 166655477) has the molecular formula C23H29FN2O3S and a molecular weight of 432.56 g/mol. Its IUPAC name is (E,2E)-4-[4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]phenoxy]-2-prop-2-enylidenehept-3-enenitrile.

Molecular Properties

Compound Name(E,2E)-4-[4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]phenoxy]-2-prop-2-enylidenehept-3-enenitrile
PubChem CID166655477
Molecular FormulaC23H29FN2O3S
Molecular Weight432.56 g/mol
Exact Mass432.19
IUPAC Name(E,2E)-4-[4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]phenoxy]-2-prop-2-enylidenehept-3-enenitrile
SMILES[H]/N=C(\CC)C(C)(C)S(=O)(=O)Cc1cc(O/C(=C/C(C#N)=C\C=C)CCC)ccc1F
InChIInChI=1S/C23H29FN2O3S/c1-6-9-17(15-25)13-19(10-7-2)29-20-11-12-21(24)18(14-20)16-30(27,28)23(4,5)22(26)8-3/h6,9,11-14,26H,1,7-8,10,16H2,2-5H3/b17-9+,19-13+,26-22+
InChIKeyDPFROBOANGRFBN-AGZCKAIFSA-N
XLogP5.65
TPSA91.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,2E)-4-[4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]phenoxy]-2-prop-2-enylidenehept-3-enenitrile?
The IUPAC name of (E,2E)-4-[4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]phenoxy]-2-prop-2-enylidenehept-3-enenitrile (CID 166655477) is (E,2E)-4-[4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]phenoxy]-2-prop-2-enylidenehept-3-enenitrile.
What is the SMILES notation for (E,2E)-4-[4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]phenoxy]-2-prop-2-enylidenehept-3-enenitrile?
The canonical SMILES for (E,2E)-4-[4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]phenoxy]-2-prop-2-enylidenehept-3-enenitrile is [H]/N=C(\CC)C(C)(C)S(=O)(=O)Cc1cc(O/C(=C/C(C#N)=C\C=C)CCC)ccc1F.
What is the InChIKey of (E,2E)-4-[4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]phenoxy]-2-prop-2-enylidenehept-3-enenitrile?
The InChIKey is DPFROBOANGRFBN-AGZCKAIFSA-N. The full InChI is InChI=1S/C23H29FN2O3S/c1-6-9-17(15-25)13-19(10-7-2)29-20-11-12-21(24)18(14-20)16-30(27,28)23(4,5)22(26)8-3/h6,9,11-14,26H,1,7-8,10,16H2,2-5H3/b17-9+,19-13+,26-22+.
What are the key properties of (E,2E)-4-[4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]phenoxy]-2-prop-2-enylidenehept-3-enenitrile?
(E,2E)-4-[4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]phenoxy]-2-prop-2-enylidenehept-3-enenitrile has a molecular weight of 432.56 g/mol, XLogP of 5.65, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-4-[4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]phenoxy]-2-prop-2-enylidenehept-3-enenitrile is sourced from PubChem (CID 166655477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).