1-[4-(difluoromethoxy)phenyl]-3-[3-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one

C26H18F4O4 — CID 3929052

IUPAC1-[4-(difluoromethoxy)phenyl]-3-[3-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1cccc(C=CC(=O)c2ccc(OC(F)F)cc2)c1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C26H18F4O4/c27-25(28)33-21-10-6-19(7-11-21)23(31)14-4-17-2-1-3-18(16-17)5-15-24(32)20-8-12-22(13-9-20)34-26(29)30/h1-16,25-26H
InChIKeyYZADRZGXLNSTDY-UHFFFAOYSA-N
MW470.42 g/mol
LogP6.68
Rot. Bonds10

About 1-[4-(difluoromethoxy)phenyl]-3-[3-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one

1-[4-(difluoromethoxy)phenyl]-3-[3-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one (PubChem CID 3929052) has the molecular formula C26H18F4O4 and a molecular weight of 470.42 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-[3-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-[3-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
PubChem CID3929052
Molecular FormulaC26H18F4O4
Molecular Weight470.42 g/mol
Exact Mass470.11
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-[3-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1cccc(C=CC(=O)c2ccc(OC(F)F)cc2)c1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C26H18F4O4/c27-25(28)33-21-10-6-19(7-11-21)23(31)14-4-17-2-1-3-18(16-17)5-15-24(32)20-8-12-22(13-9-20)34-26(29)30/h1-16,25-26H
InChIKeyYZADRZGXLNSTDY-UHFFFAOYSA-N
XLogP6.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.42
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-(difluoromethoxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one
CID 19542807
(E)-1-[4-(difluoromethoxy)phenyl]-3-pyridin-4-ylprop-2-en-1-one
CID 19542799
1-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 3947201
methyl 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzoate
CID 4811100
(E)-3-[4-(difluoromethoxy)phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 6210972
4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzonitrile
CID 4020820
(E)-1-[3-(difluoromethoxy)phenyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one
CID 19542694
3-[4-(difluoromethoxy)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 3828585
(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-(methoxymethyl)phenyl]prop-2-en-1-one
CID 19542837
(E)-1-[3-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 8827447
2-[4-(3-phenylprop-2-enoyl)phenoxy]propanedioic acid
CID 70588665
(E)-1-[4-(difluoromethoxy)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 6221662

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[3-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[3-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one (CID 3929052) is 1-[4-(difluoromethoxy)phenyl]-3-[3-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-[3-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-[3-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one is O=C(C=Cc1cccc(C=CC(=O)c2ccc(OC(F)F)cc2)c1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-[3-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one?
The InChIKey is YZADRZGXLNSTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4O4/c27-25(28)33-21-10-6-19(7-11-21)23(31)14-4-17-2-1-3-18(16-17)5-15-24(32)20-8-12-22(13-9-20)34-26(29)30/h1-16,25-26H.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-[3-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one?
1-[4-(difluoromethoxy)phenyl]-3-[3-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one has a molecular weight of 470.42 g/mol, XLogP of 6.68, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-[3-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 3929052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).