1-[1,3-bis(4-chlorophenyl)-4,9-dihydroxy-1,3-dihydrobenzo[de]isoquinolin-2-yl]butan-1-one

C28H23Cl2NO3 — CID 171905423

IUPAC1-[1,3-bis(4-chlorophenyl)-4,9-dihydroxy-1,3-dihydrobenzo[de]isoquinolin-2-yl]butan-1-one
SMILESCCCC(=O)N1C(c2ccc(Cl)cc2)c2c(O)ccc3ccc(O)c(c23)C1c1ccc(Cl)cc1
InChIInChI=1S/C28H23Cl2NO3/c1-2-3-23(34)31-27(17-4-10-19(29)11-5-17)25-21(32)14-8-16-9-15-22(33)26(24(16)25)28(31)18-6-12-20(30)13-7-18/h4-15,27-28,32-33H,2-3H2,1H3
InChIKeyYMVDLEPUPNRZGX-UHFFFAOYSA-N
MW492.40 g/mol
LogP7.38
Rot. Bonds4

About 1-[1,3-bis(4-chlorophenyl)-4,9-dihydroxy-1,3-dihydrobenzo[de]isoquinolin-2-yl]butan-1-one

1-[1,3-bis(4-chlorophenyl)-4,9-dihydroxy-1,3-dihydrobenzo[de]isoquinolin-2-yl]butan-1-one (PubChem CID 171905423) has the molecular formula C28H23Cl2NO3 and a molecular weight of 492.40 g/mol. Its IUPAC name is 1-[1,3-bis(4-chlorophenyl)-4,9-dihydroxy-1,3-dihydrobenzo[de]isoquinolin-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[1,3-bis(4-chlorophenyl)-4,9-dihydroxy-1,3-dihydrobenzo[de]isoquinolin-2-yl]butan-1-one
PubChem CID171905423
Molecular FormulaC28H23Cl2NO3
Molecular Weight492.40 g/mol
Exact Mass491.11
IUPAC Name1-[1,3-bis(4-chlorophenyl)-4,9-dihydroxy-1,3-dihydrobenzo[de]isoquinolin-2-yl]butan-1-one
SMILESCCCC(=O)N1C(c2ccc(Cl)cc2)c2c(O)ccc3ccc(O)c(c23)C1c1ccc(Cl)cc1
InChIInChI=1S/C28H23Cl2NO3/c1-2-3-23(34)31-27(17-4-10-19(29)11-5-17)25-21(32)14-8-16-9-15-22(33)26(24(16)25)28(31)18-6-12-20(30)13-7-18/h4-15,27-28,32-33H,2-3H2,1H3
InChIKeyYMVDLEPUPNRZGX-UHFFFAOYSA-N
XLogP7.38
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.40
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1,3-bis(4-chlorophenyl)-4,9-dihydroxy-1,3-dihydrobenzo[de]isoquinolin-2-yl]butan-1-one?
The IUPAC name of 1-[1,3-bis(4-chlorophenyl)-4,9-dihydroxy-1,3-dihydrobenzo[de]isoquinolin-2-yl]butan-1-one (CID 171905423) is 1-[1,3-bis(4-chlorophenyl)-4,9-dihydroxy-1,3-dihydrobenzo[de]isoquinolin-2-yl]butan-1-one.
What is the SMILES notation for 1-[1,3-bis(4-chlorophenyl)-4,9-dihydroxy-1,3-dihydrobenzo[de]isoquinolin-2-yl]butan-1-one?
The canonical SMILES for 1-[1,3-bis(4-chlorophenyl)-4,9-dihydroxy-1,3-dihydrobenzo[de]isoquinolin-2-yl]butan-1-one is CCCC(=O)N1C(c2ccc(Cl)cc2)c2c(O)ccc3ccc(O)c(c23)C1c1ccc(Cl)cc1.
What is the InChIKey of 1-[1,3-bis(4-chlorophenyl)-4,9-dihydroxy-1,3-dihydrobenzo[de]isoquinolin-2-yl]butan-1-one?
The InChIKey is YMVDLEPUPNRZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2NO3/c1-2-3-23(34)31-27(17-4-10-19(29)11-5-17)25-21(32)14-8-16-9-15-22(33)26(24(16)25)28(31)18-6-12-20(30)13-7-18/h4-15,27-28,32-33H,2-3H2,1H3.
What are the key properties of 1-[1,3-bis(4-chlorophenyl)-4,9-dihydroxy-1,3-dihydrobenzo[de]isoquinolin-2-yl]butan-1-one?
1-[1,3-bis(4-chlorophenyl)-4,9-dihydroxy-1,3-dihydrobenzo[de]isoquinolin-2-yl]butan-1-one has a molecular weight of 492.40 g/mol, XLogP of 7.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-bis(4-chlorophenyl)-4,9-dihydroxy-1,3-dihydrobenzo[de]isoquinolin-2-yl]butan-1-one is sourced from PubChem (CID 171905423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).