4-[3-fluoro-4-[(2Z,4Z,6E)-1-imino-5-methylocta-2,4,6-trien-4-yl]phenyl]-4-iminobutanamide

C19H22FN3O — CID 167054779

IUPAC4-[3-fluoro-4-[(2Z,4Z,6E)-1-imino-5-methylocta-2,4,6-trien-4-yl]phenyl]-4-iminobutanamide
SMILES[H]/N=C\C=C/C(=C(C)/C=C/C)c1ccc(/C(CCC(N)=O)=N/[H])cc1F
InChIInChI=1S/C19H22FN3O/c1-3-5-13(2)15(6-4-11-21)16-8-7-14(12-17(16)20)18(22)9-10-19(23)24/h3-8,11-12,21-22H,9-10H2,1-2H3,(H2,23,24)/b5-3+,6-4-,15-13-,21-11-,22-18+
InChIKeyARJOTCUOIQYOBI-MDJCGHRDSA-N
MW327.40 g/mol
LogP4.01
Rot. Bonds8

About 4-[3-fluoro-4-[(2Z,4Z,6E)-1-imino-5-methylocta-2,4,6-trien-4-yl]phenyl]-4-iminobutanamide

4-[3-fluoro-4-[(2Z,4Z,6E)-1-imino-5-methylocta-2,4,6-trien-4-yl]phenyl]-4-iminobutanamide (PubChem CID 167054779) has the molecular formula C19H22FN3O and a molecular weight of 327.40 g/mol. Its IUPAC name is 4-[3-fluoro-4-[(2Z,4Z,6E)-1-imino-5-methylocta-2,4,6-trien-4-yl]phenyl]-4-iminobutanamide.

Molecular Properties

Compound Name4-[3-fluoro-4-[(2Z,4Z,6E)-1-imino-5-methylocta-2,4,6-trien-4-yl]phenyl]-4-iminobutanamide
PubChem CID167054779
Molecular FormulaC19H22FN3O
Molecular Weight327.40 g/mol
Exact Mass327.17
IUPAC Name4-[3-fluoro-4-[(2Z,4Z,6E)-1-imino-5-methylocta-2,4,6-trien-4-yl]phenyl]-4-iminobutanamide
SMILES[H]/N=C\C=C/C(=C(C)/C=C/C)c1ccc(/C(CCC(N)=O)=N/[H])cc1F
InChIInChI=1S/C19H22FN3O/c1-3-5-13(2)15(6-4-11-21)16-8-7-14(12-17(16)20)18(22)9-10-19(23)24/h3-8,11-12,21-22H,9-10H2,1-2H3,(H2,23,24)/b5-3+,6-4-,15-13-,21-11-,22-18+
InChIKeyARJOTCUOIQYOBI-MDJCGHRDSA-N
XLogP4.01
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 4-[3-fluoro-4-[(2Z,4Z,6E)-1-imino-5-methylocta-2,4,6-trien-4-yl]phenyl]-4-iminobutanamide?
The IUPAC name of 4-[3-fluoro-4-[(2Z,4Z,6E)-1-imino-5-methylocta-2,4,6-trien-4-yl]phenyl]-4-iminobutanamide (CID 167054779) is 4-[3-fluoro-4-[(2Z,4Z,6E)-1-imino-5-methylocta-2,4,6-trien-4-yl]phenyl]-4-iminobutanamide.
What is the SMILES notation for 4-[3-fluoro-4-[(2Z,4Z,6E)-1-imino-5-methylocta-2,4,6-trien-4-yl]phenyl]-4-iminobutanamide?
The canonical SMILES for 4-[3-fluoro-4-[(2Z,4Z,6E)-1-imino-5-methylocta-2,4,6-trien-4-yl]phenyl]-4-iminobutanamide is [H]/N=C\C=C/C(=C(C)/C=C/C)c1ccc(/C(CCC(N)=O)=N/[H])cc1F.
What is the InChIKey of 4-[3-fluoro-4-[(2Z,4Z,6E)-1-imino-5-methylocta-2,4,6-trien-4-yl]phenyl]-4-iminobutanamide?
The InChIKey is ARJOTCUOIQYOBI-MDJCGHRDSA-N. The full InChI is InChI=1S/C19H22FN3O/c1-3-5-13(2)15(6-4-11-21)16-8-7-14(12-17(16)20)18(22)9-10-19(23)24/h3-8,11-12,21-22H,9-10H2,1-2H3,(H2,23,24)/b5-3+,6-4-,15-13-,21-11-,22-18+.
What are the key properties of 4-[3-fluoro-4-[(2Z,4Z,6E)-1-imino-5-methylocta-2,4,6-trien-4-yl]phenyl]-4-iminobutanamide?
4-[3-fluoro-4-[(2Z,4Z,6E)-1-imino-5-methylocta-2,4,6-trien-4-yl]phenyl]-4-iminobutanamide has a molecular weight of 327.40 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-[(2Z,4Z,6E)-1-imino-5-methylocta-2,4,6-trien-4-yl]phenyl]-4-iminobutanamide is sourced from PubChem (CID 167054779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).