2-(2,4-dichloro-3-propoxybenzoyl)-3-phenylsulfanylcyclohex-2-en-1-one;ethane;prop-1-ene

C29H38Cl2O3S — CID 142271786

IUPAC2-(2,4-dichloro-3-propoxybenzoyl)-3-phenylsulfanylcyclohex-2-en-1-one;ethane;prop-1-ene
SMILESC=CC.CC.CC.CCCOc1c(Cl)ccc(C(=O)C2=C(Sc3ccccc3)CCCC2=O)c1Cl
InChIInChI=1S/C22H20Cl2O3S.C3H6.2C2H6/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;1-3-2;2*1-2/h3-5,7-8,11-12H,2,6,9-10,13H2,1H3;3H,1H2,2H3;2*1-2H3
InChIKeySVDRWVFNJUSYPN-UHFFFAOYSA-N
MW537.59 g/mol
LogP10.01
Rot. Bonds7

About 2-(2,4-dichloro-3-propoxybenzoyl)-3-phenylsulfanylcyclohex-2-en-1-one;ethane;prop-1-ene

2-(2,4-dichloro-3-propoxybenzoyl)-3-phenylsulfanylcyclohex-2-en-1-one;ethane;prop-1-ene (PubChem CID 142271786) has the molecular formula C29H38Cl2O3S and a molecular weight of 537.59 g/mol. Its IUPAC name is 2-(2,4-dichloro-3-propoxybenzoyl)-3-phenylsulfanylcyclohex-2-en-1-one;ethane;prop-1-ene.

Molecular Properties

Compound Name2-(2,4-dichloro-3-propoxybenzoyl)-3-phenylsulfanylcyclohex-2-en-1-one;ethane;prop-1-ene
PubChem CID142271786
Molecular FormulaC29H38Cl2O3S
Molecular Weight537.59 g/mol
Exact Mass536.19
IUPAC Name2-(2,4-dichloro-3-propoxybenzoyl)-3-phenylsulfanylcyclohex-2-en-1-one;ethane;prop-1-ene
SMILESC=CC.CC.CC.CCCOc1c(Cl)ccc(C(=O)C2=C(Sc3ccccc3)CCCC2=O)c1Cl
InChIInChI=1S/C22H20Cl2O3S.C3H6.2C2H6/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;1-3-2;2*1-2/h3-5,7-8,11-12H,2,6,9-10,13H2,1H3;3H,1H2,2H3;2*1-2H3
InChIKeySVDRWVFNJUSYPN-UHFFFAOYSA-N
XLogP10.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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;ethane;prop-1-ene?
The IUPAC name of 2-(2,4-dichloro-3-propoxybenzoyl)-3-phenylsulfanylcyclohex-2-en-1-one;ethane;prop-1-ene (CID 142271786) is 2-(2,4-dichloro-3-propoxybenzoyl)-3-phenylsulfanylcyclohex-2-en-1-one;ethane;prop-1-ene.
What is the SMILES notation for 2-(2,4-dichloro-3-propoxybenzoyl)-3-phenylsulfanylcyclohex-2-en-1-one;ethane;prop-1-ene?
The canonical SMILES for 2-(2,4-dichloro-3-propoxybenzoyl)-3-phenylsulfanylcyclohex-2-en-1-one;ethane;prop-1-ene is C=CC.CC.CC.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;ethane;prop-1-ene?
The InChIKey is SVDRWVFNJUSYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2O3S.C3H6.2C2H6/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;1-3-2;2*1-2/h3-5,7-8,11-12H,2,6,9-10,13H2,1H3;3H,1H2,2H3;2*1-2H3.
What are the key properties of 2-(2,4-dichloro-3-propoxybenzoyl)-3-phenylsulfanylcyclohex-2-en-1-one;ethane;prop-1-ene?
2-(2,4-dichloro-3-propoxybenzoyl)-3-phenylsulfanylcyclohex-2-en-1-one;ethane;prop-1-ene has a molecular weight of 537.59 g/mol, XLogP of 10.01, 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;ethane;prop-1-ene is sourced from PubChem (CID 142271786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).