2-[2,4-dichloro-5-(1-methylphosphanylbutan-2-yloxy)phenyl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione

C19H22Cl2NO3P — CID 70478834

IUPAC2-[2,4-dichloro-5-(1-methylphosphanylbutan-2-yloxy)phenyl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCCC(CPC)Oc1cc(N2C(=O)C3C=CCCC3C2=O)c(Cl)cc1Cl
InChIInChI=1S/C19H22Cl2NO3P/c1-3-11(10-26-2)25-17-9-16(14(20)8-15(17)21)22-18(23)12-6-4-5-7-13(12)19(22)24/h4,6,8-9,11-13,26H,3,5,7,10H2,1-2H3
InChIKeyQJSXOZNLSIJBOT-UHFFFAOYSA-N
MW414.27 g/mol
LogP4.91
Rot. Bonds6

About 2-[2,4-dichloro-5-(1-methylphosphanylbutan-2-yloxy)phenyl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione

2-[2,4-dichloro-5-(1-methylphosphanylbutan-2-yloxy)phenyl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione (PubChem CID 70478834) has the molecular formula C19H22Cl2NO3P and a molecular weight of 414.27 g/mol. Its IUPAC name is 2-[2,4-dichloro-5-(1-methylphosphanylbutan-2-yloxy)phenyl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2,4-dichloro-5-(1-methylphosphanylbutan-2-yloxy)phenyl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione
PubChem CID70478834
Molecular FormulaC19H22Cl2NO3P
Molecular Weight414.27 g/mol
Exact Mass413.07
IUPAC Name2-[2,4-dichloro-5-(1-methylphosphanylbutan-2-yloxy)phenyl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCCC(CPC)Oc1cc(N2C(=O)C3C=CCCC3C2=O)c(Cl)cc1Cl
InChIInChI=1S/C19H22Cl2NO3P/c1-3-11(10-26-2)25-17-9-16(14(20)8-15(17)21)22-18(23)12-6-4-5-7-13(12)19(22)24/h4,6,8-9,11-13,26H,3,5,7,10H2,1-2H3
InChIKeyQJSXOZNLSIJBOT-UHFFFAOYSA-N
XLogP4.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.27
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dichloro-5-(1-methylphosphanylbutan-2-yloxy)phenyl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[2,4-dichloro-5-(1-methylphosphanylbutan-2-yloxy)phenyl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione (CID 70478834) is 2-[2,4-dichloro-5-(1-methylphosphanylbutan-2-yloxy)phenyl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[2,4-dichloro-5-(1-methylphosphanylbutan-2-yloxy)phenyl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[2,4-dichloro-5-(1-methylphosphanylbutan-2-yloxy)phenyl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione is CCC(CPC)Oc1cc(N2C(=O)C3C=CCCC3C2=O)c(Cl)cc1Cl.
What is the InChIKey of 2-[2,4-dichloro-5-(1-methylphosphanylbutan-2-yloxy)phenyl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is QJSXOZNLSIJBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2NO3P/c1-3-11(10-26-2)25-17-9-16(14(20)8-15(17)21)22-18(23)12-6-4-5-7-13(12)19(22)24/h4,6,8-9,11-13,26H,3,5,7,10H2,1-2H3.
What are the key properties of 2-[2,4-dichloro-5-(1-methylphosphanylbutan-2-yloxy)phenyl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
2-[2,4-dichloro-5-(1-methylphosphanylbutan-2-yloxy)phenyl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 414.27 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dichloro-5-(1-methylphosphanylbutan-2-yloxy)phenyl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 70478834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).