1,1,1,5,5,5-hexafluoro-3-[(E)-3-(3-methoxy-4-methylphenyl)prop-2-enylidene]pentane-2,4-dione

C16H12F6O3 — CID 102475198

IUPAC1,1,1,5,5,5-hexafluoro-3-[(E)-3-(3-methoxy-4-methylphenyl)prop-2-enylidene]pentane-2,4-dione
SMILESCOc1cc(/C=C/C=C(C(=O)C(F)(F)F)C(=O)C(F)(F)F)ccc1C
InChIInChI=1S/C16H12F6O3/c1-9-6-7-10(8-12(9)25-2)4-3-5-11(13(23)15(17,18)19)14(24)16(20,21)22/h3-8H,1-2H3/b4-3+
InChIKeyHTQNQMOBXDSRGX-ONEGZZNKSA-N
MW366.26 g/mol
LogP4.21
Rot. Bonds5

About 1,1,1,5,5,5-hexafluoro-3-[(E)-3-(3-methoxy-4-methylphenyl)prop-2-enylidene]pentane-2,4-dione

1,1,1,5,5,5-hexafluoro-3-[(E)-3-(3-methoxy-4-methylphenyl)prop-2-enylidene]pentane-2,4-dione (PubChem CID 102475198) has the molecular formula C16H12F6O3 and a molecular weight of 366.26 g/mol. Its IUPAC name is 1,1,1,5,5,5-hexafluoro-3-[(E)-3-(3-methoxy-4-methylphenyl)prop-2-enylidene]pentane-2,4-dione.

Molecular Properties

Compound Name1,1,1,5,5,5-hexafluoro-3-[(E)-3-(3-methoxy-4-methylphenyl)prop-2-enylidene]pentane-2,4-dione
PubChem CID102475198
Molecular FormulaC16H12F6O3
Molecular Weight366.26 g/mol
Exact Mass366.07
IUPAC Name1,1,1,5,5,5-hexafluoro-3-[(E)-3-(3-methoxy-4-methylphenyl)prop-2-enylidene]pentane-2,4-dione
SMILESCOc1cc(/C=C/C=C(C(=O)C(F)(F)F)C(=O)C(F)(F)F)ccc1C
InChIInChI=1S/C16H12F6O3/c1-9-6-7-10(8-12(9)25-2)4-3-5-11(13(23)15(17,18)19)14(24)16(20,21)22/h3-8H,1-2H3/b4-3+
InChIKeyHTQNQMOBXDSRGX-ONEGZZNKSA-N
XLogP4.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3-methoxy-4-methylphenyl)-4,4-dimethylpent-1-en-3-one
CID 118135403
1,7-bis(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione
CID 58901396
(E)-3-(3-methoxy-4-methylphenyl)prop-2-enal;(E)-3-(4-methoxy-3-methylphenyl)prop-2-enal
CID 161195090
5-(3-methoxy-4-methylphenyl)pent-4-enoic acid
CID 54082412
ethyl (2Z,4E)-5-phenyl-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate
CID 11403770
4-(4-chlorobut-1-enyl)-2-methoxy-1-methylbenzene
CID 170499056
(E)-3-[4-methyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134650057
3-(3-methoxy-4-methylphenyl)prop-2-enenitrile
CID 68959012
tert-butyl (2E)-5-chloro-2-[(3-methoxy-4-methylphenyl)methylidene]pentanoate
CID 143996420
(2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid
CID 14053117
methyl (2Z,3E,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate
CID 19934941
3-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 4811069

Frequently Asked Questions

What is the IUPAC name of 1,1,1,5,5,5-hexafluoro-3-[(E)-3-(3-methoxy-4-methylphenyl)prop-2-enylidene]pentane-2,4-dione?
The IUPAC name of 1,1,1,5,5,5-hexafluoro-3-[(E)-3-(3-methoxy-4-methylphenyl)prop-2-enylidene]pentane-2,4-dione (CID 102475198) is 1,1,1,5,5,5-hexafluoro-3-[(E)-3-(3-methoxy-4-methylphenyl)prop-2-enylidene]pentane-2,4-dione.
What is the SMILES notation for 1,1,1,5,5,5-hexafluoro-3-[(E)-3-(3-methoxy-4-methylphenyl)prop-2-enylidene]pentane-2,4-dione?
The canonical SMILES for 1,1,1,5,5,5-hexafluoro-3-[(E)-3-(3-methoxy-4-methylphenyl)prop-2-enylidene]pentane-2,4-dione is COc1cc(/C=C/C=C(C(=O)C(F)(F)F)C(=O)C(F)(F)F)ccc1C.
What is the InChIKey of 1,1,1,5,5,5-hexafluoro-3-[(E)-3-(3-methoxy-4-methylphenyl)prop-2-enylidene]pentane-2,4-dione?
The InChIKey is HTQNQMOBXDSRGX-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H12F6O3/c1-9-6-7-10(8-12(9)25-2)4-3-5-11(13(23)15(17,18)19)14(24)16(20,21)22/h3-8H,1-2H3/b4-3+.
What are the key properties of 1,1,1,5,5,5-hexafluoro-3-[(E)-3-(3-methoxy-4-methylphenyl)prop-2-enylidene]pentane-2,4-dione?
1,1,1,5,5,5-hexafluoro-3-[(E)-3-(3-methoxy-4-methylphenyl)prop-2-enylidene]pentane-2,4-dione has a molecular weight of 366.26 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,5,5,5-hexafluoro-3-[(E)-3-(3-methoxy-4-methylphenyl)prop-2-enylidene]pentane-2,4-dione is sourced from PubChem (CID 102475198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).