(3E)-1-[4-(difluoromethoxy)phenyl]-3-methylhexa-3,5-diene-1,2-dione

C14H12F2O3 — CID 145483190

IUPAC(3E)-1-[4-(difluoromethoxy)phenyl]-3-methylhexa-3,5-diene-1,2-dione
SMILESC=C/C=C(\C)C(=O)C(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H12F2O3/c1-3-4-9(2)12(17)13(18)10-5-7-11(8-6-10)19-14(15)16/h3-8,14H,1H2,2H3/b9-4+
InChIKeyCFEXWGHFMNJFIZ-RUDMXATFSA-N
MW266.24 g/mol
LogP3.17
Rot. Bonds6

About (3E)-1-[4-(difluoromethoxy)phenyl]-3-methylhexa-3,5-diene-1,2-dione

(3E)-1-[4-(difluoromethoxy)phenyl]-3-methylhexa-3,5-diene-1,2-dione (PubChem CID 145483190) has the molecular formula C14H12F2O3 and a molecular weight of 266.24 g/mol. Its IUPAC name is (3E)-1-[4-(difluoromethoxy)phenyl]-3-methylhexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name(3E)-1-[4-(difluoromethoxy)phenyl]-3-methylhexa-3,5-diene-1,2-dione
PubChem CID145483190
Molecular FormulaC14H12F2O3
Molecular Weight266.24 g/mol
Exact Mass266.08
IUPAC Name(3E)-1-[4-(difluoromethoxy)phenyl]-3-methylhexa-3,5-diene-1,2-dione
SMILESC=C/C=C(\C)C(=O)C(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H12F2O3/c1-3-4-9(2)12(17)13(18)10-5-7-11(8-6-10)19-14(15)16/h3-8,14H,1H2,2H3/b9-4+
InChIKeyCFEXWGHFMNJFIZ-RUDMXATFSA-N
XLogP3.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl N-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-en-2-yl]-N-methylcarbamate
CID 18980959
4-(difluoromethoxy)-N-hydroxybenzenecarboximidoyl chloride
CID 86155021
4-oxopentyl 4-(difluoromethoxy)benzoate
CID 78845641
[(2R)-1-amino-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 2612532
N-(4-acetamidophenyl)-4-(difluoromethoxy)benzamide
CID 2168312
(1-amino-1-oxopropan-2-yl) 4-(difluoromethoxy)benzoate
CID 18076582
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 8902541
(Z)-4-[4-(difluoromethoxy)anilino]-2-methylbut-2-enoic acid
CID 103237095
(4-acetylphenyl) 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 4813382
1-[4-(1-fluoroethoxy)phenyl]ethanone;molecular hydrogen
CID 162436996
methyl 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzoate
CID 4811100
methyl N-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]carbamate
CID 6113890

Frequently Asked Questions

What is the IUPAC name of (3E)-1-[4-(difluoromethoxy)phenyl]-3-methylhexa-3,5-diene-1,2-dione?
The IUPAC name of (3E)-1-[4-(difluoromethoxy)phenyl]-3-methylhexa-3,5-diene-1,2-dione (CID 145483190) is (3E)-1-[4-(difluoromethoxy)phenyl]-3-methylhexa-3,5-diene-1,2-dione.
What is the SMILES notation for (3E)-1-[4-(difluoromethoxy)phenyl]-3-methylhexa-3,5-diene-1,2-dione?
The canonical SMILES for (3E)-1-[4-(difluoromethoxy)phenyl]-3-methylhexa-3,5-diene-1,2-dione is C=C/C=C(\C)C(=O)C(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of (3E)-1-[4-(difluoromethoxy)phenyl]-3-methylhexa-3,5-diene-1,2-dione?
The InChIKey is CFEXWGHFMNJFIZ-RUDMXATFSA-N. The full InChI is InChI=1S/C14H12F2O3/c1-3-4-9(2)12(17)13(18)10-5-7-11(8-6-10)19-14(15)16/h3-8,14H,1H2,2H3/b9-4+.
What are the key properties of (3E)-1-[4-(difluoromethoxy)phenyl]-3-methylhexa-3,5-diene-1,2-dione?
(3E)-1-[4-(difluoromethoxy)phenyl]-3-methylhexa-3,5-diene-1,2-dione has a molecular weight of 266.24 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[4-(difluoromethoxy)phenyl]-3-methylhexa-3,5-diene-1,2-dione is sourced from PubChem (CID 145483190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).