6,8-dichloro-2-(3-phenylmethoxyphenyl)-4H-isoquinoline-1,3-dione

C22H15Cl2NO3 — CID 161088504

IUPAC6,8-dichloro-2-(3-phenylmethoxyphenyl)-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2cc(Cl)cc(Cl)c2C(=O)N1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C22H15Cl2NO3/c23-16-9-15-10-20(26)25(22(27)21(15)19(24)11-16)17-7-4-8-18(12-17)28-13-14-5-2-1-3-6-14/h1-9,11-12H,10,13H2
InChIKeyUGVUTDZMBRYPAQ-UHFFFAOYSA-N
MW412.27 g/mol
LogP5.30
Rot. Bonds4

About 6,8-dichloro-2-(3-phenylmethoxyphenyl)-4H-isoquinoline-1,3-dione

6,8-dichloro-2-(3-phenylmethoxyphenyl)-4H-isoquinoline-1,3-dione (PubChem CID 161088504) has the molecular formula C22H15Cl2NO3 and a molecular weight of 412.27 g/mol. Its IUPAC name is 6,8-dichloro-2-(3-phenylmethoxyphenyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name6,8-dichloro-2-(3-phenylmethoxyphenyl)-4H-isoquinoline-1,3-dione
PubChem CID161088504
Molecular FormulaC22H15Cl2NO3
Molecular Weight412.27 g/mol
Exact Mass411.04
IUPAC Name6,8-dichloro-2-(3-phenylmethoxyphenyl)-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2cc(Cl)cc(Cl)c2C(=O)N1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C22H15Cl2NO3/c23-16-9-15-10-20(26)25(22(27)21(15)19(24)11-16)17-7-4-8-18(12-17)28-13-14-5-2-1-3-6-14/h1-9,11-12H,10,13H2
InChIKeyUGVUTDZMBRYPAQ-UHFFFAOYSA-N
XLogP5.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.27
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-2-(3-phenylmethoxyphenyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 6,8-dichloro-2-(3-phenylmethoxyphenyl)-4H-isoquinoline-1,3-dione (CID 161088504) is 6,8-dichloro-2-(3-phenylmethoxyphenyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 6,8-dichloro-2-(3-phenylmethoxyphenyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 6,8-dichloro-2-(3-phenylmethoxyphenyl)-4H-isoquinoline-1,3-dione is O=C1Cc2cc(Cl)cc(Cl)c2C(=O)N1c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 6,8-dichloro-2-(3-phenylmethoxyphenyl)-4H-isoquinoline-1,3-dione?
The InChIKey is UGVUTDZMBRYPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2NO3/c23-16-9-15-10-20(26)25(22(27)21(15)19(24)11-16)17-7-4-8-18(12-17)28-13-14-5-2-1-3-6-14/h1-9,11-12H,10,13H2.
What are the key properties of 6,8-dichloro-2-(3-phenylmethoxyphenyl)-4H-isoquinoline-1,3-dione?
6,8-dichloro-2-(3-phenylmethoxyphenyl)-4H-isoquinoline-1,3-dione has a molecular weight of 412.27 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-2-(3-phenylmethoxyphenyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 161088504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).