(1E,6E)-1,7-bis[4-hydroxy-3-(trifluoromethoxy)phenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione

C23H18F6O6 — CID 46898923

IUPAC(1E,6E)-1,7-bis[4-hydroxy-3-(trifluoromethoxy)phenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione
SMILESCC(C)(C(=O)/C=C/c1ccc(O)c(OC(F)(F)F)c1)C(=O)/C=C/c1ccc(O)c(OC(F)(F)F)c1
InChIInChI=1S/C23H18F6O6/c1-21(2,19(32)9-5-13-3-7-15(30)17(11-13)34-22(24,25)26)20(33)10-6-14-4-8-16(31)18(12-14)35-23(27,28)29/h3-12,30-31H,1-2H3/b9-5+,10-6+
InChIKeyKFHNMCQTVBXTMI-NXZHAISVSA-N
MW504.38 g/mol
LogP5.79
Rot. Bonds8

About (1E,6E)-1,7-bis[4-hydroxy-3-(trifluoromethoxy)phenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione

(1E,6E)-1,7-bis[4-hydroxy-3-(trifluoromethoxy)phenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione (PubChem CID 46898923) has the molecular formula C23H18F6O6 and a molecular weight of 504.38 g/mol. Its IUPAC name is (1E,6E)-1,7-bis[4-hydroxy-3-(trifluoromethoxy)phenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1,7-bis[4-hydroxy-3-(trifluoromethoxy)phenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione
PubChem CID46898923
Molecular FormulaC23H18F6O6
Molecular Weight504.38 g/mol
Exact Mass504.10
IUPAC Name(1E,6E)-1,7-bis[4-hydroxy-3-(trifluoromethoxy)phenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione
SMILESCC(C)(C(=O)/C=C/c1ccc(O)c(OC(F)(F)F)c1)C(=O)/C=C/c1ccc(O)c(OC(F)(F)F)c1
InChIInChI=1S/C23H18F6O6/c1-21(2,19(32)9-5-13-3-7-15(30)17(11-13)34-22(24,25)26)20(33)10-6-14-4-8-16(31)18(12-14)35-23(27,28)29/h3-12,30-31H,1-2H3/b9-5+,10-6+
InChIKeyKFHNMCQTVBXTMI-NXZHAISVSA-N
XLogP5.79
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.38
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1E,6E)-1,7-bis[4-hydroxy-3-(trifluoromethoxy)phenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylhepta-1,6-diene-3,5-dione
CID 22402054
(E)-5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-phenylpent-4-ene-1,3-dione
CID 68817069
5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-3-oxopent-4-enal
CID 174593371
5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-(4-methylphenyl)pent-4-ene-1,3-dione
CID 68815817
(E)-3-[4-methyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134650057
methyl 3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enoate
CID 169479669
(E)-3-[4-ethyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170999097
5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-naphthalen-2-ylpent-4-ene-1,3-dione
CID 68818083
(E)-7-(4-hydroxy-3-methoxyphenyl)-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-methyl-5-oxohept-6-enal
CID 126747979
4-(3-amino-3-oxoprop-1-enyl)-2-(trifluoromethoxy)benzoic acid
CID 169482651
(E)-3-[3-ethyl-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170999094
(1E,6E)-1,7-bis[4-(3-chloropropoxy)-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione
CID 71763080

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1,7-bis[4-hydroxy-3-(trifluoromethoxy)phenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1,7-bis[4-hydroxy-3-(trifluoromethoxy)phenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione (CID 46898923) is (1E,6E)-1,7-bis[4-hydroxy-3-(trifluoromethoxy)phenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1,7-bis[4-hydroxy-3-(trifluoromethoxy)phenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1,7-bis[4-hydroxy-3-(trifluoromethoxy)phenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione is CC(C)(C(=O)/C=C/c1ccc(O)c(OC(F)(F)F)c1)C(=O)/C=C/c1ccc(O)c(OC(F)(F)F)c1.
What is the InChIKey of (1E,6E)-1,7-bis[4-hydroxy-3-(trifluoromethoxy)phenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione?
The InChIKey is KFHNMCQTVBXTMI-NXZHAISVSA-N. The full InChI is InChI=1S/C23H18F6O6/c1-21(2,19(32)9-5-13-3-7-15(30)17(11-13)34-22(24,25)26)20(33)10-6-14-4-8-16(31)18(12-14)35-23(27,28)29/h3-12,30-31H,1-2H3/b9-5+,10-6+.
What are the key properties of (1E,6E)-1,7-bis[4-hydroxy-3-(trifluoromethoxy)phenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione?
(1E,6E)-1,7-bis[4-hydroxy-3-(trifluoromethoxy)phenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione has a molecular weight of 504.38 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1,7-bis[4-hydroxy-3-(trifluoromethoxy)phenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione is sourced from PubChem (CID 46898923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).