(E)-1-(3,4-dichlorophenyl)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one

C23H18Cl2O2S — CID 19569096

IUPAC(E)-1-(3,4-dichlorophenyl)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)ccc1CSc1ccccc1
InChIInChI=1S/C23H18Cl2O2S/c1-27-23-13-16(7-9-18(23)15-28-19-5-3-2-4-6-19)8-12-22(26)17-10-11-20(24)21(25)14-17/h2-14H,15H2,1H3/b12-8+
InChIKeyLPXAUZGMNCOUNJ-XYOKQWHBSA-N
MW429.37 g/mol
LogP7.19
Rot. Bonds7

About (E)-1-(3,4-dichlorophenyl)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one

(E)-1-(3,4-dichlorophenyl)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one (PubChem CID 19569096) has the molecular formula C23H18Cl2O2S and a molecular weight of 429.37 g/mol. Its IUPAC name is (E)-1-(3,4-dichlorophenyl)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dichlorophenyl)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one
PubChem CID19569096
Molecular FormulaC23H18Cl2O2S
Molecular Weight429.37 g/mol
Exact Mass428.04
IUPAC Name(E)-1-(3,4-dichlorophenyl)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)ccc1CSc1ccccc1
InChIInChI=1S/C23H18Cl2O2S/c1-27-23-13-16(7-9-18(23)15-28-19-5-3-2-4-6-19)8-12-22(26)17-10-11-20(24)21(25)14-17/h2-14H,15H2,1H3/b12-8+
InChIKeyLPXAUZGMNCOUNJ-XYOKQWHBSA-N
XLogP7.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.37
LogP ≤ 57.19
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)-1-[3-(difluoromethoxy)phenyl]-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one
CID 19541052
(E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544627
(E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555061
2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 7973385
(E)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569071
(E)-1-(3,4-dichlorophenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19569099
(E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]prop-2-en-1-one
CID 19561024
(E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569088
(E)-1-(3,4-dichlorophenyl)-3-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19569109
(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569149
2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-fluorophenyl]sulfanylacetic acid
CID 18291707
2-[[5-[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-6-(difluoromethyl)-4-methylpyridine-3-carbonitrile
CID 19569145

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dichlorophenyl)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dichlorophenyl)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one (CID 19569096) is (E)-1-(3,4-dichlorophenyl)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dichlorophenyl)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dichlorophenyl)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)ccc1CSc1ccccc1.
What is the InChIKey of (E)-1-(3,4-dichlorophenyl)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one?
The InChIKey is LPXAUZGMNCOUNJ-XYOKQWHBSA-N. The full InChI is InChI=1S/C23H18Cl2O2S/c1-27-23-13-16(7-9-18(23)15-28-19-5-3-2-4-6-19)8-12-22(26)17-10-11-20(24)21(25)14-17/h2-14H,15H2,1H3/b12-8+.
What are the key properties of (E)-1-(3,4-dichlorophenyl)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one?
(E)-1-(3,4-dichlorophenyl)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one has a molecular weight of 429.37 g/mol, XLogP of 7.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dichlorophenyl)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 19569096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).