6-fluoro-2-[(2Z,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dienyl]-3-methylnaphthalene-1,4-dione

C18H15F2NO2 — CID 167287400

IUPAC6-fluoro-2-[(2Z,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dienyl]-3-methylnaphthalene-1,4-dione
SMILESC=N/C(=C\C=C(/C)F)CC1=C(C)C(=O)c2cc(F)ccc2C1=O
InChIInChI=1S/C18H15F2NO2/c1-10(19)4-6-13(21-3)9-15-11(2)17(22)16-8-12(20)5-7-14(16)18(15)23/h4-8H,3,9H2,1-2H3/b10-4+,13-6-
InChIKeyLXYKFUHUCMAPQS-RPGDPGDJSA-N
MW315.32 g/mol
LogP4.37
Rot. Bonds4

About 6-fluoro-2-[(2Z,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dienyl]-3-methylnaphthalene-1,4-dione

6-fluoro-2-[(2Z,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dienyl]-3-methylnaphthalene-1,4-dione (PubChem CID 167287400) has the molecular formula C18H15F2NO2 and a molecular weight of 315.32 g/mol. Its IUPAC name is 6-fluoro-2-[(2Z,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dienyl]-3-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name6-fluoro-2-[(2Z,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dienyl]-3-methylnaphthalene-1,4-dione
PubChem CID167287400
Molecular FormulaC18H15F2NO2
Molecular Weight315.32 g/mol
Exact Mass315.11
IUPAC Name6-fluoro-2-[(2Z,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dienyl]-3-methylnaphthalene-1,4-dione
SMILESC=N/C(=C\C=C(/C)F)CC1=C(C)C(=O)c2cc(F)ccc2C1=O
InChIInChI=1S/C18H15F2NO2/c1-10(19)4-6-13(21-3)9-15-11(2)17(22)16-8-12(20)5-7-14(16)18(15)23/h4-8H,3,9H2,1-2H3/b10-4+,13-6-
InChIKeyLXYKFUHUCMAPQS-RPGDPGDJSA-N
XLogP4.37
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 6-fluoro-2-[(2Z,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dienyl]-3-methylnaphthalene-1,4-dione with MolForge

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Related Compounds

N'-[(E)-3-(7-fluoro-3-methyl-1,4-dioxonaphthalen-2-yl)-2-methylprop-1-enyl]carbamimidoyl chloride
CID 166154032
5-fluoro-2,3-dipropylinden-1-one
CID 132609078
6-fluoro-2-methyl-3-[[2-(oxetan-3-yloxy)pyrimidin-5-yl]methyl]naphthalene-1,4-dione
CID 166154035
7-fluoro-4-propan-2-yloxynaphthalene-1,2-dione
CID 129251576
2-(5-fluoro-2-methyl-3H-inden-1-yl)acetic acid
CID 149279625
2-(6-fluoro-2-methyl-3H-inden-1-yl)acetyl chloride
CID 12051709
6-hydroxy-2,3-dimethylnaphthalene-1,4-dione
CID 86718674
2-fluoro-5,6-dimethylfluoren-9-one
CID 82579570
2-[(3E)-6-fluoro-2-methyl-3-[(4-methylphenyl)methylidene]inden-1-yl]acetic acid
CID 59167151
6-fluoro-2-methoxyindeno[2,3-b]pyridin-9-one
CID 155039769
2-[6-fluoro-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid
CID 54372171
2-[(3Z)-6-fluoro-2-methyl-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid
CID 46224594

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[(2Z,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dienyl]-3-methylnaphthalene-1,4-dione?
The IUPAC name of 6-fluoro-2-[(2Z,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dienyl]-3-methylnaphthalene-1,4-dione (CID 167287400) is 6-fluoro-2-[(2Z,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dienyl]-3-methylnaphthalene-1,4-dione.
What is the SMILES notation for 6-fluoro-2-[(2Z,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dienyl]-3-methylnaphthalene-1,4-dione?
The canonical SMILES for 6-fluoro-2-[(2Z,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dienyl]-3-methylnaphthalene-1,4-dione is C=N/C(=C\C=C(/C)F)CC1=C(C)C(=O)c2cc(F)ccc2C1=O.
What is the InChIKey of 6-fluoro-2-[(2Z,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dienyl]-3-methylnaphthalene-1,4-dione?
The InChIKey is LXYKFUHUCMAPQS-RPGDPGDJSA-N. The full InChI is InChI=1S/C18H15F2NO2/c1-10(19)4-6-13(21-3)9-15-11(2)17(22)16-8-12(20)5-7-14(16)18(15)23/h4-8H,3,9H2,1-2H3/b10-4+,13-6-.
What are the key properties of 6-fluoro-2-[(2Z,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dienyl]-3-methylnaphthalene-1,4-dione?
6-fluoro-2-[(2Z,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dienyl]-3-methylnaphthalene-1,4-dione has a molecular weight of 315.32 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[(2Z,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dienyl]-3-methylnaphthalene-1,4-dione is sourced from PubChem (CID 167287400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).