(E)-1-(4-chlorophenyl)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one

C23H17ClF2O3 — CID 19551287

IUPAC(E)-1-(4-chlorophenyl)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1COc1ccc(F)cc1F
InChIInChI=1S/C23H17ClF2O3/c1-28-22-10-3-15(2-9-21(27)16-4-6-18(24)7-5-16)12-17(22)14-29-23-11-8-19(25)13-20(23)26/h2-13H,14H2,1H3/b9-2+
InChIKeyUOPNPBNOXXJMQQ-XNWCZRBMSA-N
MW414.84 g/mol
LogP6.10
Rot. Bonds7

About (E)-1-(4-chlorophenyl)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one

(E)-1-(4-chlorophenyl)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one (PubChem CID 19551287) has the molecular formula C23H17ClF2O3 and a molecular weight of 414.84 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
PubChem CID19551287
Molecular FormulaC23H17ClF2O3
Molecular Weight414.84 g/mol
Exact Mass414.08
IUPAC Name(E)-1-(4-chlorophenyl)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1COc1ccc(F)cc1F
InChIInChI=1S/C23H17ClF2O3/c1-28-22-10-3-15(2-9-21(27)16-4-6-18(24)7-5-16)12-17(22)14-29-23-11-8-19(25)13-20(23)26/h2-13H,14H2,1H3/b9-2+
InChIKeyUOPNPBNOXXJMQQ-XNWCZRBMSA-N
XLogP6.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.84
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 19558612
(E)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566700
(E)-1-(4-fluorophenyl)-3-[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19551239
(E)-1-(4-chlorophenyl)-3-[4-methoxy-3-(methoxymethyl)phenyl]prop-2-en-1-one
CID 19552934
(E)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557412
(E)-3-[3-[(2-benzylphenoxy)methyl]-4-methoxyphenyl]-1-(4-chlorophenyl)prop-2-en-1-one
CID 19553030
3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one
CID 2887573
(E)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555042
(E)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 19564817
3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one
CID 5110556
(E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 19551100
(E)-1-(2,4-dichlorophenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19564756

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one (CID 19551287) is (E)-1-(4-chlorophenyl)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1COc1ccc(F)cc1F.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?
The InChIKey is UOPNPBNOXXJMQQ-XNWCZRBMSA-N. The full InChI is InChI=1S/C23H17ClF2O3/c1-28-22-10-3-15(2-9-21(27)16-4-6-18(24)7-5-16)12-17(22)14-29-23-11-8-19(25)13-20(23)26/h2-13H,14H2,1H3/b9-2+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one has a molecular weight of 414.84 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 19551287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).