9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-phenylethenyl)pyrrolo[3,4-g]quinolin-8-ol

C39H29FN2O2 — CID 91381210

IUPAC9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-phenylethenyl)pyrrolo[3,4-g]quinolin-8-ol
SMILESOc1c2c(OC(c3ccccc3)c3ccccc3)c3ncccc3c(C=Cc3ccccc3)c2cn1Cc1ccc(F)cc1
InChIInChI=1S/C39H29FN2O2/c40-31-21-18-28(19-22-31)25-42-26-34-32(23-20-27-11-4-1-5-12-27)33-17-10-24-41-36(33)38(35(34)39(42)43)44-37(29-13-6-2-7-14-29)30-15-8-3-9-16-30/h1-24,26,37,43H,25H2
InChIKeyFSAGFHGHQJPFKD-UHFFFAOYSA-N
MW576.67 g/mol
LogP9.42
Rot. Bonds8

About 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-phenylethenyl)pyrrolo[3,4-g]quinolin-8-ol

9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-phenylethenyl)pyrrolo[3,4-g]quinolin-8-ol (PubChem CID 91381210) has the molecular formula C39H29FN2O2 and a molecular weight of 576.67 g/mol. Its IUPAC name is 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-phenylethenyl)pyrrolo[3,4-g]quinolin-8-ol.

Molecular Properties

Compound Name9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-phenylethenyl)pyrrolo[3,4-g]quinolin-8-ol
PubChem CID91381210
Molecular FormulaC39H29FN2O2
Molecular Weight576.67 g/mol
Exact Mass576.22
IUPAC Name9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-phenylethenyl)pyrrolo[3,4-g]quinolin-8-ol
SMILESOc1c2c(OC(c3ccccc3)c3ccccc3)c3ncccc3c(C=Cc3ccccc3)c2cn1Cc1ccc(F)cc1
InChIInChI=1S/C39H29FN2O2/c40-31-21-18-28(19-22-31)25-42-26-34-32(23-20-27-11-4-1-5-12-27)33-17-10-24-41-36(33)38(35(34)39(42)43)44-37(29-13-6-2-7-14-29)30-15-8-3-9-16-30/h1-24,26,37,43H,25H2
InChIKeyFSAGFHGHQJPFKD-UHFFFAOYSA-N
XLogP9.42
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.67
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(6-Methoxyindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145977585
5-[(5-Methoxy-2-methylindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145977618
7-(Pyrrolidin-1-ylmethyl)-5-(1,2,3,4-tetrahydronaphthalen-2-yloxymethyl)quinolin-8-ol
CID 164624263
US9714221, Example 152
CID 137194205
Quinolinium, 6-ethoxy-2-[2-(8-hydroxy-5-methyl-7-quinolyl)vinyl]-1-methyl-iodide
CID 135488971
7-(2-(6-Ethoxy-1-methyl-1lambda(5)-quinolin-2-yl)vinyl)-5-methyl-8-quinolinol
CID 135429829
7-(2-(6-Ethoxy-1-methyl-15-quinolin-2-yl)vinyl)-5-methyl-8-quinolinol
CID 494058
7-[(Z)-2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol iodide
CID 135534477
7-[(Z)-2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol
CID 135485442
5-Fluoro-1,3,3,6'-tetramethylspiro[indole-2,2'-pyrano[3,2-h]quinoline]
CID 19083939
8-Benzyloxy-5,7-diphenylquinoline
CID 25164114
9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6-hydroxy-5-methyl-6H-pyrrolo[3,4-g]quinolin-8-one
CID 58712622

Frequently Asked Questions

What is the IUPAC name of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-phenylethenyl)pyrrolo[3,4-g]quinolin-8-ol?
The IUPAC name of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-phenylethenyl)pyrrolo[3,4-g]quinolin-8-ol (CID 91381210) is 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-phenylethenyl)pyrrolo[3,4-g]quinolin-8-ol.
What is the SMILES notation for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-phenylethenyl)pyrrolo[3,4-g]quinolin-8-ol?
The canonical SMILES for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-phenylethenyl)pyrrolo[3,4-g]quinolin-8-ol is Oc1c2c(OC(c3ccccc3)c3ccccc3)c3ncccc3c(C=Cc3ccccc3)c2cn1Cc1ccc(F)cc1.
What is the InChIKey of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-phenylethenyl)pyrrolo[3,4-g]quinolin-8-ol?
The InChIKey is FSAGFHGHQJPFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29FN2O2/c40-31-21-18-28(19-22-31)25-42-26-34-32(23-20-27-11-4-1-5-12-27)33-17-10-24-41-36(33)38(35(34)39(42)43)44-37(29-13-6-2-7-14-29)30-15-8-3-9-16-30/h1-24,26,37,43H,25H2.
What are the key properties of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-phenylethenyl)pyrrolo[3,4-g]quinolin-8-ol?
9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-phenylethenyl)pyrrolo[3,4-g]quinolin-8-ol has a molecular weight of 576.67 g/mol, XLogP of 9.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-phenylethenyl)pyrrolo[3,4-g]quinolin-8-ol is sourced from PubChem (CID 91381210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).