ethyl 2-[2-[4-chloro-3-(4-methyl-1,3-dithiolan-2-yl)phenyl]-3-oxo-4,5,6,7-tetrahydroisoindol-1-ylidene]propanoate

C23H26ClNO3S2 — CID 173328524

IUPACethyl 2-[2-[4-chloro-3-(4-methyl-1,3-dithiolan-2-yl)phenyl]-3-oxo-4,5,6,7-tetrahydroisoindol-1-ylidene]propanoate
SMILESCCOC(=O)C(C)=C1C2=C(CCCC2)C(=O)N1c1ccc(Cl)c(C2SCC(C)S2)c1
InChIInChI=1S/C23H26ClNO3S2/c1-4-28-22(27)14(3)20-16-7-5-6-8-17(16)21(26)25(20)15-9-10-19(24)18(11-15)23-29-12-13(2)30-23/h9-11,13,23H,4-8,12H2,1-3H3
InChIKeyQVZDHGSVNLVFNU-UHFFFAOYSA-N
MW464.05 g/mol
LogP6.26
Rot. Bonds4

About ethyl 2-[2-[4-chloro-3-(4-methyl-1,3-dithiolan-2-yl)phenyl]-3-oxo-4,5,6,7-tetrahydroisoindol-1-ylidene]propanoate

ethyl 2-[2-[4-chloro-3-(4-methyl-1,3-dithiolan-2-yl)phenyl]-3-oxo-4,5,6,7-tetrahydroisoindol-1-ylidene]propanoate (PubChem CID 173328524) has the molecular formula C23H26ClNO3S2 and a molecular weight of 464.05 g/mol. Its IUPAC name is ethyl 2-[2-[4-chloro-3-(4-methyl-1,3-dithiolan-2-yl)phenyl]-3-oxo-4,5,6,7-tetrahydroisoindol-1-ylidene]propanoate.

Molecular Properties

Compound Nameethyl 2-[2-[4-chloro-3-(4-methyl-1,3-dithiolan-2-yl)phenyl]-3-oxo-4,5,6,7-tetrahydroisoindol-1-ylidene]propanoate
PubChem CID173328524
Molecular FormulaC23H26ClNO3S2
Molecular Weight464.05 g/mol
Exact Mass463.10
IUPAC Nameethyl 2-[2-[4-chloro-3-(4-methyl-1,3-dithiolan-2-yl)phenyl]-3-oxo-4,5,6,7-tetrahydroisoindol-1-ylidene]propanoate
SMILESCCOC(=O)C(C)=C1C2=C(CCCC2)C(=O)N1c1ccc(Cl)c(C2SCC(C)S2)c1
InChIInChI=1S/C23H26ClNO3S2/c1-4-28-22(27)14(3)20-16-7-5-6-8-17(16)21(26)25(20)15-9-10-19(24)18(11-15)23-29-12-13(2)30-23/h9-11,13,23H,4-8,12H2,1-3H3
InChIKeyQVZDHGSVNLVFNU-UHFFFAOYSA-N
XLogP6.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.05
LogP ≤ 56.26
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-chloro-3-(4-methyl-1,3-dithiolan-2-yl)phenyl]-3-oxo-4,5,6,7-tetrahydroisoindol-1-ylidene]propanoate?
The IUPAC name of ethyl 2-[2-[4-chloro-3-(4-methyl-1,3-dithiolan-2-yl)phenyl]-3-oxo-4,5,6,7-tetrahydroisoindol-1-ylidene]propanoate (CID 173328524) is ethyl 2-[2-[4-chloro-3-(4-methyl-1,3-dithiolan-2-yl)phenyl]-3-oxo-4,5,6,7-tetrahydroisoindol-1-ylidene]propanoate.
What is the SMILES notation for ethyl 2-[2-[4-chloro-3-(4-methyl-1,3-dithiolan-2-yl)phenyl]-3-oxo-4,5,6,7-tetrahydroisoindol-1-ylidene]propanoate?
The canonical SMILES for ethyl 2-[2-[4-chloro-3-(4-methyl-1,3-dithiolan-2-yl)phenyl]-3-oxo-4,5,6,7-tetrahydroisoindol-1-ylidene]propanoate is CCOC(=O)C(C)=C1C2=C(CCCC2)C(=O)N1c1ccc(Cl)c(C2SCC(C)S2)c1.
What is the InChIKey of ethyl 2-[2-[4-chloro-3-(4-methyl-1,3-dithiolan-2-yl)phenyl]-3-oxo-4,5,6,7-tetrahydroisoindol-1-ylidene]propanoate?
The InChIKey is QVZDHGSVNLVFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO3S2/c1-4-28-22(27)14(3)20-16-7-5-6-8-17(16)21(26)25(20)15-9-10-19(24)18(11-15)23-29-12-13(2)30-23/h9-11,13,23H,4-8,12H2,1-3H3.
What are the key properties of ethyl 2-[2-[4-chloro-3-(4-methyl-1,3-dithiolan-2-yl)phenyl]-3-oxo-4,5,6,7-tetrahydroisoindol-1-ylidene]propanoate?
ethyl 2-[2-[4-chloro-3-(4-methyl-1,3-dithiolan-2-yl)phenyl]-3-oxo-4,5,6,7-tetrahydroisoindol-1-ylidene]propanoate has a molecular weight of 464.05 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-chloro-3-(4-methyl-1,3-dithiolan-2-yl)phenyl]-3-oxo-4,5,6,7-tetrahydroisoindol-1-ylidene]propanoate is sourced from PubChem (CID 173328524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).