(Z)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one

C25H22Cl2O4S — CID 52940798

IUPAC(Z)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(/C=C(\SCc2ccccc2Cl)C(=O)c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C25H22Cl2O4S/c1-29-19-12-22(30-2)20(23(13-19)31-3)14-24(25(28)16-8-10-18(26)11-9-16)32-15-17-6-4-5-7-21(17)27/h4-14H,15H2,1-3H3/b24-14-
InChIKeyOSBSYGVFGOESKT-OYKKKHCWSA-N
MW489.42 g/mol
LogP7.18
Rot. Bonds9

About (Z)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one

(Z)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 52940798) has the molecular formula C25H22Cl2O4S and a molecular weight of 489.42 g/mol. Its IUPAC name is (Z)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
PubChem CID52940798
Molecular FormulaC25H22Cl2O4S
Molecular Weight489.42 g/mol
Exact Mass488.06
IUPAC Name(Z)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(/C=C(\SCc2ccccc2Cl)C(=O)c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C25H22Cl2O4S/c1-29-19-12-22(30-2)20(23(13-19)31-3)14-24(25(28)16-8-10-18(26)11-9-16)32-15-17-6-4-5-7-21(17)27/h4-14H,15H2,1-3H3/b24-14-
InChIKeyOSBSYGVFGOESKT-OYKKKHCWSA-N
XLogP7.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.42
LogP ≤ 57.18
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

1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 68540646
1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 68541933
1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 68539980
4-[2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)prop-2-enoyl]benzoic acid
CID 68543587
2-[(2-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)ethanone
CID 103289071
1-(3-chloro-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]ethanone
CID 103289013
1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 68539363
(E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 52945449
1-[3-[(2-chlorophenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone
CID 103600943
1-(4-chloro-2-methoxyphenyl)-2-(2-chlorophenyl)ethanone
CID 55225078
(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68949487
4-chloro-N-(2,4,6-trimethoxyphenyl)benzamide
CID 110778514

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (Z)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one (CID 52940798) is (Z)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one is COc1cc(OC)c(/C=C(\SCc2ccccc2Cl)C(=O)c2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of (Z)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is OSBSYGVFGOESKT-OYKKKHCWSA-N. The full InChI is InChI=1S/C25H22Cl2O4S/c1-29-19-12-22(30-2)20(23(13-19)31-3)14-24(25(28)16-8-10-18(26)11-9-16)32-15-17-6-4-5-7-21(17)27/h4-14H,15H2,1-3H3/b24-14-.
What are the key properties of (Z)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
(Z)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 489.42 g/mol, XLogP of 7.18, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 52940798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).