3-[4-(difluoromethoxy)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one

C18H16F2O4 — CID 3828585

IUPAC3-[4-(difluoromethoxy)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2ccc(OC(F)F)cc2)cc1OC
InChIInChI=1S/C18H16F2O4/c1-22-16-10-6-13(11-17(16)23-2)15(21)9-5-12-3-7-14(8-4-12)24-18(19)20/h3-11,18H,1-2H3
InChIKeyHHHJBFCCIJRULA-UHFFFAOYSA-N
MW334.32 g/mol
LogP4.20
Rot. Bonds7

About 3-[4-(difluoromethoxy)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one

3-[4-(difluoromethoxy)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 3828585) has the molecular formula C18H16F2O4 and a molecular weight of 334.32 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID3828585
Molecular FormulaC18H16F2O4
Molecular Weight334.32 g/mol
Exact Mass334.10
IUPAC Name3-[4-(difluoromethoxy)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2ccc(OC(F)F)cc2)cc1OC
InChIInChI=1S/C18H16F2O4/c1-22-16-10-6-13(11-17(16)23-2)15(21)9-5-12-3-7-14(8-4-12)24-18(19)20/h3-11,18H,1-2H3
InChIKeyHHHJBFCCIJRULA-UHFFFAOYSA-N
XLogP4.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 54.20
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)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
CID 7947332
(E)-3-[4-(difluoromethoxy)phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 6210972
(E)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 16555481
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 75850114
(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-(methoxymethyl)phenyl]prop-2-en-1-one
CID 19542837
methyl 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzoate
CID 4811100
2-[4-[(E)-3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 8859109
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690
(E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 19550848
(E)-1-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 7947772
(3,4-dimethoxyphenyl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 9096969
(E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19541073

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 3828585) is 3-[4-(difluoromethoxy)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)C=Cc2ccc(OC(F)F)cc2)cc1OC.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is HHHJBFCCIJRULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2O4/c1-22-16-10-6-13(11-17(16)23-2)15(21)9-5-12-3-7-14(8-4-12)24-18(19)20/h3-11,18H,1-2H3.
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
3-[4-(difluoromethoxy)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 334.32 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 3828585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).