2-(2,4-dichloro-3-propoxybenzoyl)-3-phenylsulfanylcyclohex-2-en-1-one

C22H20Cl2O3S — CID 142271787

IUPAC2-(2,4-dichloro-3-propoxybenzoyl)-3-phenylsulfanylcyclohex-2-en-1-one
SMILESCCCOc1c(Cl)ccc(C(=O)C2=C(Sc3ccccc3)CCCC2=O)c1Cl
InChIInChI=1S/C22H20Cl2O3S/c1-2-13-27-22-16(23)12-11-15(20(22)24)21(26)19-17(25)9-6-10-18(19)28-14-7-4-3-5-8-14/h3-5,7-8,11-12H,2,6,9-10,13H2,1H3
InChIKeyMUVWABIJJDPOHM-UHFFFAOYSA-N
MW435.37 g/mol
LogP6.76
Rot. Bonds7

About 2-(2,4-dichloro-3-propoxybenzoyl)-3-phenylsulfanylcyclohex-2-en-1-one

2-(2,4-dichloro-3-propoxybenzoyl)-3-phenylsulfanylcyclohex-2-en-1-one (PubChem CID 142271787) has the molecular formula C22H20Cl2O3S and a molecular weight of 435.37 g/mol. Its IUPAC name is 2-(2,4-dichloro-3-propoxybenzoyl)-3-phenylsulfanylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2,4-dichloro-3-propoxybenzoyl)-3-phenylsulfanylcyclohex-2-en-1-one
PubChem CID142271787
Molecular FormulaC22H20Cl2O3S
Molecular Weight435.37 g/mol
Exact Mass434.05
IUPAC Name2-(2,4-dichloro-3-propoxybenzoyl)-3-phenylsulfanylcyclohex-2-en-1-one
SMILESCCCOc1c(Cl)ccc(C(=O)C2=C(Sc3ccccc3)CCCC2=O)c1Cl
InChIInChI=1S/C22H20Cl2O3S/c1-2-13-27-22-16(23)12-11-15(20(22)24)21(26)19-17(25)9-6-10-18(19)28-14-7-4-3-5-8-14/h3-5,7-8,11-12H,2,6,9-10,13H2,1H3
InChIKeyMUVWABIJJDPOHM-UHFFFAOYSA-N
XLogP6.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.37
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloro-3-propoxybenzoyl)-3-phenylsulfanylcyclohex-2-en-1-one?
The IUPAC name of 2-(2,4-dichloro-3-propoxybenzoyl)-3-phenylsulfanylcyclohex-2-en-1-one (CID 142271787) is 2-(2,4-dichloro-3-propoxybenzoyl)-3-phenylsulfanylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(2,4-dichloro-3-propoxybenzoyl)-3-phenylsulfanylcyclohex-2-en-1-one?
The canonical SMILES for 2-(2,4-dichloro-3-propoxybenzoyl)-3-phenylsulfanylcyclohex-2-en-1-one is CCCOc1c(Cl)ccc(C(=O)C2=C(Sc3ccccc3)CCCC2=O)c1Cl.
What is the InChIKey of 2-(2,4-dichloro-3-propoxybenzoyl)-3-phenylsulfanylcyclohex-2-en-1-one?
The InChIKey is MUVWABIJJDPOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2O3S/c1-2-13-27-22-16(23)12-11-15(20(22)24)21(26)19-17(25)9-6-10-18(19)28-14-7-4-3-5-8-14/h3-5,7-8,11-12H,2,6,9-10,13H2,1H3.
What are the key properties of 2-(2,4-dichloro-3-propoxybenzoyl)-3-phenylsulfanylcyclohex-2-en-1-one?
2-(2,4-dichloro-3-propoxybenzoyl)-3-phenylsulfanylcyclohex-2-en-1-one has a molecular weight of 435.37 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichloro-3-propoxybenzoyl)-3-phenylsulfanylcyclohex-2-en-1-one is sourced from PubChem (CID 142271787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).