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

C24H20Cl2O5 — CID 19566749

IUPAC(E)-3-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2ccc(OC)c(COc3cccc(Cl)c3Cl)c2)ccc1O
InChIInChI=1S/C24H20Cl2O5/c1-29-21-11-7-15(6-9-19(27)16-8-10-20(28)23(13-16)30-2)12-17(21)14-31-22-5-3-4-18(25)24(22)26/h3-13,28H,14H2,1-2H3/b9-6+
InChIKeyGYNHAEVOUWXWMG-RMKNXTFCSA-N
MW459.33 g/mol
LogP6.19
Rot. Bonds8

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

(E)-3-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one (PubChem CID 19566749) has the molecular formula C24H20Cl2O5 and a molecular weight of 459.33 g/mol. Its IUPAC name is (E)-3-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
PubChem CID19566749
Molecular FormulaC24H20Cl2O5
Molecular Weight459.33 g/mol
Exact Mass458.07
IUPAC Name(E)-3-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2ccc(OC)c(COc3cccc(Cl)c3Cl)c2)ccc1O
InChIInChI=1S/C24H20Cl2O5/c1-29-21-11-7-15(6-9-19(27)16-8-10-20(28)23(13-16)30-2)12-17(21)14-31-22-5-3-4-18(25)24(22)26/h3-13,28H,14H2,1-2H3/b9-6+
InChIKeyGYNHAEVOUWXWMG-RMKNXTFCSA-N
XLogP6.19
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.33
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566729
(E)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19565124
(E)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566700
(E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566786
(E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 19560628
(E)-3-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 19556880
(E)-3-(3-chloro-4-hydroxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 52771922
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19566750
(E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559045
(E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19562735
(E)-1-(4-fluorophenyl)-3-[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19551239
(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561136

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one (CID 19566749) is (E)-3-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2ccc(OC)c(COc3cccc(Cl)c3Cl)c2)ccc1O.
What is the InChIKey of (E)-3-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is GYNHAEVOUWXWMG-RMKNXTFCSA-N. The full InChI is InChI=1S/C24H20Cl2O5/c1-29-21-11-7-15(6-9-19(27)16-8-10-20(28)23(13-16)30-2)12-17(21)14-31-22-5-3-4-18(25)24(22)26/h3-13,28H,14H2,1-2H3/b9-6+.
What are the key properties of (E)-3-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
(E)-3-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 459.33 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19566749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).