(E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one

C24H18Cl2O5 — CID 19564747

IUPAC(E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(Cl)cc2Cl)cc1COc1ccc2c(c1)OCO2
InChIInChI=1S/C24H18Cl2O5/c1-28-22-8-3-15(2-7-21(27)19-6-4-17(25)11-20(19)26)10-16(22)13-29-18-5-9-23-24(12-18)31-14-30-23/h2-12H,13-14H2,1H3/b7-2+
InChIKeyIGWGGMUZDGMFQB-FARCUNLSSA-N
MW457.31 g/mol
LogP6.21
Rot. Bonds7

About (E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one

(E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one (PubChem CID 19564747) has the molecular formula C24H18Cl2O5 and a molecular weight of 457.31 g/mol. Its IUPAC name is (E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
PubChem CID19564747
Molecular FormulaC24H18Cl2O5
Molecular Weight457.31 g/mol
Exact Mass456.05
IUPAC Name(E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(Cl)cc2Cl)cc1COc1ccc2c(c1)OCO2
InChIInChI=1S/C24H18Cl2O5/c1-28-22-8-3-15(2-7-21(27)19-6-4-17(25)11-20(19)26)10-16(22)13-29-18-5-9-23-24(12-18)31-14-30-23/h2-12H,13-14H2,1H3/b7-2+
InChIKeyIGWGGMUZDGMFQB-FARCUNLSSA-N
XLogP6.21
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.31
LogP ≤ 56.21
H-Bond Donors ≤ 50
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-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19562914
(E)-1-(2,4-dichlorophenyl)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19562933
(E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19562953
(E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19556612
(E)-1-(2,4-dichlorophenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19564756
(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 19556631
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19568896
(E)-1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
CID 19568924
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19569019
3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 3919613
(E)-1-(1-adamantyl)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one
CID 19571286
(E)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569071

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one (CID 19564747) is (E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2Cl)cc1COc1ccc2c(c1)OCO2.
What is the InChIKey of (E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one?
The InChIKey is IGWGGMUZDGMFQB-FARCUNLSSA-N. The full InChI is InChI=1S/C24H18Cl2O5/c1-28-22-8-3-15(2-7-21(27)19-6-4-17(25)11-20(19)26)10-16(22)13-29-18-5-9-23-24(12-18)31-14-30-23/h2-12H,13-14H2,1H3/b7-2+.
What are the key properties of (E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one?
(E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one has a molecular weight of 457.31 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 19564747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).