(1Z,5Z)-1,6-bis(4-fluorophenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione

C18H12F2O4 — CID 5470986

IUPAC(1Z,5Z)-1,6-bis(4-fluorophenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione
SMILESO=C(/C=C(\O)c1ccc(F)cc1)C(=O)/C=C(\O)c1ccc(F)cc1
InChIInChI=1S/C18H12F2O4/c19-13-5-1-11(2-6-13)15(21)9-17(23)18(24)10-16(22)12-3-7-14(20)8-4-12/h1-10,21-22H/b15-9-,16-10-
InChIKeyVBSRFAACBOQOMV-VULZFCBJSA-N
MW330.29 g/mol
LogP3.60
Rot. Bonds5

About (1Z,5Z)-1,6-bis(4-fluorophenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione

(1Z,5Z)-1,6-bis(4-fluorophenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione (PubChem CID 5470986) has the molecular formula C18H12F2O4 and a molecular weight of 330.29 g/mol. Its IUPAC name is (1Z,5Z)-1,6-bis(4-fluorophenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione.

Molecular Properties

Compound Name(1Z,5Z)-1,6-bis(4-fluorophenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione
PubChem CID5470986
Molecular FormulaC18H12F2O4
Molecular Weight330.29 g/mol
Exact Mass330.07
IUPAC Name(1Z,5Z)-1,6-bis(4-fluorophenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione
SMILESO=C(/C=C(\O)c1ccc(F)cc1)C(=O)/C=C(\O)c1ccc(F)cc1
InChIInChI=1S/C18H12F2O4/c19-13-5-1-11(2-6-13)15(21)9-17(23)18(24)10-16(22)12-3-7-14(20)8-4-12/h1-10,21-22H/b15-9-,16-10-
InChIKeyVBSRFAACBOQOMV-VULZFCBJSA-N
XLogP3.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1Z,5Z)-1,6-bis(4-fluorophenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione with MolForge

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Related Compounds

(2Z)-2-hydroxy-4-oxo-4-phenylbut-2-enoic acid
CID 5496307
(Z)-4-[3-[(2-fluorophenyl)methyl]phenyl]-2-hydroxy-4-oxo-but-2-enoic acid
CID 5742697
(Z)-4-(3,4-difluorophenyl)-4-hydroxy-2-oxobut-3-enoic acid
CID 10680827
4-(3-Benzylphenyl)-2-hydroxy-4-oxobut-2-enoic acid
CID 24860404
(Z,Z)-1,6-Bis(4-methylphenyl)-3,4-dihydroxy-2,4-hexadiene-1,6-dione
CID 5706311
(Z,Z)-3,4-Dihydroxy-1,6-diphenyl-2,4-hexadiene-1,6-dione
CID 5706312
Copper(II) benzoylacetonate
CID 5486779
(Z)-4-(2-Fluorophenyl)-2-hydroxy-4-oxobut-2-enoic acid
CID 10910796
(Z)-4-(3-fluorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid
CID 10632230
(Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 44404015
methyl (Z)-4-[3-[(2-fluorophenyl)methyl]phenyl]-2-hydroxy-4-oxo-but-2-enoate
CID 44577674
(Z)-4-[3-[(4-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 45481557

Frequently Asked Questions

What is the IUPAC name of (1Z,5Z)-1,6-bis(4-fluorophenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione?
The IUPAC name of (1Z,5Z)-1,6-bis(4-fluorophenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione (CID 5470986) is (1Z,5Z)-1,6-bis(4-fluorophenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione.
What is the SMILES notation for (1Z,5Z)-1,6-bis(4-fluorophenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione?
The canonical SMILES for (1Z,5Z)-1,6-bis(4-fluorophenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione is O=C(/C=C(\O)c1ccc(F)cc1)C(=O)/C=C(\O)c1ccc(F)cc1.
What is the InChIKey of (1Z,5Z)-1,6-bis(4-fluorophenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione?
The InChIKey is VBSRFAACBOQOMV-VULZFCBJSA-N. The full InChI is InChI=1S/C18H12F2O4/c19-13-5-1-11(2-6-13)15(21)9-17(23)18(24)10-16(22)12-3-7-14(20)8-4-12/h1-10,21-22H/b15-9-,16-10-.
What are the key properties of (1Z,5Z)-1,6-bis(4-fluorophenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione?
(1Z,5Z)-1,6-bis(4-fluorophenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione has a molecular weight of 330.29 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,5Z)-1,6-bis(4-fluorophenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione is sourced from PubChem (CID 5470986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).