(E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one

C18H15ClF2O3 — CID 19541073

IUPAC(E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccc(OC(F)F)c2)cc1CCl
InChIInChI=1S/C18H15ClF2O3/c1-23-17-8-6-12(9-14(17)11-19)5-7-16(22)13-3-2-4-15(10-13)24-18(20)21/h2-10,18H,11H2,1H3/b7-5+
InChIKeyLTYVJZVSZKHLEQ-FNORWQNLSA-N
MW352.76 g/mol
LogP4.93
Rot. Bonds7

About (E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one

(E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 19541073) has the molecular formula C18H15ClF2O3 and a molecular weight of 352.76 g/mol. Its IUPAC name is (E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
PubChem CID19541073
Molecular FormulaC18H15ClF2O3
Molecular Weight352.76 g/mol
Exact Mass352.07
IUPAC Name(E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccc(OC(F)F)c2)cc1CCl
InChIInChI=1S/C18H15ClF2O3/c1-23-17-8-6-12(9-14(17)11-19)5-7-16(22)13-3-2-4-15(10-13)24-18(20)21/h2-10,18H,11H2,1H3/b7-5+
InChIKeyLTYVJZVSZKHLEQ-FNORWQNLSA-N
XLogP4.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.76
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19542718
(E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19542725
(E)-3-[4-(difluoromethoxy)phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 6210972
(E)-3-[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19542717
(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-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19541108
(E)-3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19542925
(E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19542721
1-[3-(difluoromethoxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 4795642
(E)-1-[3-(difluoromethoxy)phenyl]-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one
CID 19541052
(E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19542727
(E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566729

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one (CID 19541073) is (E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cccc(OC(F)F)c2)cc1CCl.
What is the InChIKey of (E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one?
The InChIKey is LTYVJZVSZKHLEQ-FNORWQNLSA-N. The full InChI is InChI=1S/C18H15ClF2O3/c1-23-17-8-6-12(9-14(17)11-19)5-7-16(22)13-3-2-4-15(10-13)24-18(20)21/h2-10,18H,11H2,1H3/b7-5+.
What are the key properties of (E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one?
(E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 352.76 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 19541073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).