1,3-bis(4-methoxyphenyl)-2,3-dihydro-1H-benzo[de]isoquinoline-4,9-diol

C26H23NO4 — CID 46242630

IUPAC1,3-bis(4-methoxyphenyl)-2,3-dihydro-1H-benzo[de]isoquinoline-4,9-diol
SMILESCOc1ccc(C2NC(c3ccc(OC)cc3)c3c(O)ccc4ccc(O)c2c34)cc1
InChIInChI=1S/C26H23NO4/c1-30-18-9-3-16(4-10-18)25-23-20(28)13-7-15-8-14-21(29)24(22(15)23)26(27-25)17-5-11-19(31-2)12-6-17/h3-14,25-29H,1-2H3
InChIKeyMCXJLEZDTLCFES-UHFFFAOYSA-N
MW413.47 g/mol
LogP5.05
Rot. Bonds4

About 1,3-bis(4-methoxyphenyl)-2,3-dihydro-1H-benzo[de]isoquinoline-4,9-diol

1,3-bis(4-methoxyphenyl)-2,3-dihydro-1H-benzo[de]isoquinoline-4,9-diol (PubChem CID 46242630) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is 1,3-bis(4-methoxyphenyl)-2,3-dihydro-1H-benzo[de]isoquinoline-4,9-diol.

Molecular Properties

Compound Name1,3-bis(4-methoxyphenyl)-2,3-dihydro-1H-benzo[de]isoquinoline-4,9-diol
PubChem CID46242630
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name1,3-bis(4-methoxyphenyl)-2,3-dihydro-1H-benzo[de]isoquinoline-4,9-diol
SMILESCOc1ccc(C2NC(c3ccc(OC)cc3)c3c(O)ccc4ccc(O)c2c34)cc1
InChIInChI=1S/C26H23NO4/c1-30-18-9-3-16(4-10-18)25-23-20(28)13-7-15-8-14-21(29)24(22(15)23)26(27-25)17-5-11-19(31-2)12-6-17/h3-14,25-29H,1-2H3
InChIKeyMCXJLEZDTLCFES-UHFFFAOYSA-N
XLogP5.05
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,3-bis(4-methoxyphenyl)-2,3-dihydro-1H-benzo[de]isoquinoline-4,9-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-methoxyphenyl)-2,3-dihydro-1H-benzo[de]isoquinoline-4,9-diol?
The IUPAC name of 1,3-bis(4-methoxyphenyl)-2,3-dihydro-1H-benzo[de]isoquinoline-4,9-diol (CID 46242630) is 1,3-bis(4-methoxyphenyl)-2,3-dihydro-1H-benzo[de]isoquinoline-4,9-diol.
What is the SMILES notation for 1,3-bis(4-methoxyphenyl)-2,3-dihydro-1H-benzo[de]isoquinoline-4,9-diol?
The canonical SMILES for 1,3-bis(4-methoxyphenyl)-2,3-dihydro-1H-benzo[de]isoquinoline-4,9-diol is COc1ccc(C2NC(c3ccc(OC)cc3)c3c(O)ccc4ccc(O)c2c34)cc1.
What is the InChIKey of 1,3-bis(4-methoxyphenyl)-2,3-dihydro-1H-benzo[de]isoquinoline-4,9-diol?
The InChIKey is MCXJLEZDTLCFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4/c1-30-18-9-3-16(4-10-18)25-23-20(28)13-7-15-8-14-21(29)24(22(15)23)26(27-25)17-5-11-19(31-2)12-6-17/h3-14,25-29H,1-2H3.
What are the key properties of 1,3-bis(4-methoxyphenyl)-2,3-dihydro-1H-benzo[de]isoquinoline-4,9-diol?
1,3-bis(4-methoxyphenyl)-2,3-dihydro-1H-benzo[de]isoquinoline-4,9-diol has a molecular weight of 413.47 g/mol, XLogP of 5.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-methoxyphenyl)-2,3-dihydro-1H-benzo[de]isoquinoline-4,9-diol is sourced from PubChem (CID 46242630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).