4,5,6,7-tetrachloro-2-(3-phenoxypropyl)-1,3-dihydroisoindole

C17H15Cl4NO — CID 23727804

IUPAC4,5,6,7-tetrachloro-2-(3-phenoxypropyl)-1,3-dihydroisoindole
SMILESClc1c(Cl)c(Cl)c2c(c1Cl)CN(CCCOc1ccccc1)C2
InChIInChI=1S/C17H15Cl4NO/c18-14-12-9-22(10-13(12)15(19)17(21)16(14)20)7-4-8-23-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2
InChIKeyFDNIGSIZROVVJH-UHFFFAOYSA-N
MW391.13 g/mol
LogP6.08
Rot. Bonds5

About 4,5,6,7-tetrachloro-2-(3-phenoxypropyl)-1,3-dihydroisoindole

4,5,6,7-tetrachloro-2-(3-phenoxypropyl)-1,3-dihydroisoindole (PubChem CID 23727804) has the molecular formula C17H15Cl4NO and a molecular weight of 391.13 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-(3-phenoxypropyl)-1,3-dihydroisoindole.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-(3-phenoxypropyl)-1,3-dihydroisoindole
PubChem CID23727804
Molecular FormulaC17H15Cl4NO
Molecular Weight391.13 g/mol
Exact Mass388.99
IUPAC Name4,5,6,7-tetrachloro-2-(3-phenoxypropyl)-1,3-dihydroisoindole
SMILESClc1c(Cl)c(Cl)c2c(c1Cl)CN(CCCOc1ccccc1)C2
InChIInChI=1S/C17H15Cl4NO/c18-14-12-9-22(10-13(12)15(19)17(21)16(14)20)7-4-8-23-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2
InChIKeyFDNIGSIZROVVJH-UHFFFAOYSA-N
XLogP6.08
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.13
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-1-(3-phenoxypropyl)pyrrolidine-3,4-diol
CID 79410528
N,N-diethyl-2-(3-phenoxypropyl)-1,3-dihydroisoindol-4-amine
CID 23727308
3-(3-phenoxypropyl)-3-azabicyclo[3.2.2]nonane
CID 97356188
1-(3-phenoxypropyl)piperazine
CID 2760351
1-ethyl-4-(3-phenoxypropyl)piperazine
CID 51072960
3-(3-phenoxypropyl)-3-azabicyclo[3.1.0]hexane
CID 91429210
1,4-bis(7-phenoxyheptyl)piperazine;dihydrochloride
CID 155568603
1-(3-phenoxypropyl)-4-phenylpiperazine;hydrochloride
CID 53329616
2-(3-phenoxypropyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 22980542
2-(3-phenoxypropyl)isoindole
CID 23727767
1-(2-bromoethyl)-4-(3-phenoxypropyl)-1,4-diazepane
CID 80668169
N-methyl-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethanamine
CID 19018032

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-2-(3-phenoxypropyl)-1,3-dihydroisoindole?
The IUPAC name of 4,5,6,7-tetrachloro-2-(3-phenoxypropyl)-1,3-dihydroisoindole (CID 23727804) is 4,5,6,7-tetrachloro-2-(3-phenoxypropyl)-1,3-dihydroisoindole.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-(3-phenoxypropyl)-1,3-dihydroisoindole?
The canonical SMILES for 4,5,6,7-tetrachloro-2-(3-phenoxypropyl)-1,3-dihydroisoindole is Clc1c(Cl)c(Cl)c2c(c1Cl)CN(CCCOc1ccccc1)C2.
What is the InChIKey of 4,5,6,7-tetrachloro-2-(3-phenoxypropyl)-1,3-dihydroisoindole?
The InChIKey is FDNIGSIZROVVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl4NO/c18-14-12-9-22(10-13(12)15(19)17(21)16(14)20)7-4-8-23-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2.
What are the key properties of 4,5,6,7-tetrachloro-2-(3-phenoxypropyl)-1,3-dihydroisoindole?
4,5,6,7-tetrachloro-2-(3-phenoxypropyl)-1,3-dihydroisoindole has a molecular weight of 391.13 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-2-(3-phenoxypropyl)-1,3-dihydroisoindole is sourced from PubChem (CID 23727804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).