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

C39H31FN2O3 — CID 90788370

IUPAC9-benzhydryloxy-5-(4-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol
SMILESCCOc1ccc(-c2c3cccnc3c(OC(c3ccccc3)c3ccccc3)c3c(O)n(Cc4ccc(F)cc4)cc23)cc1
InChIInChI=1S/C39H31FN2O3/c1-2-44-31-21-17-27(18-22-31)34-32-14-9-23-41-36(32)38(45-37(28-10-5-3-6-11-28)29-12-7-4-8-13-29)35-33(34)25-42(39(35)43)24-26-15-19-30(40)20-16-26/h3-23,25,37,43H,2,24H2,1H3
InChIKeyRHHGDDSXHPTAJM-UHFFFAOYSA-N
MW594.69 g/mol
LogP9.32
Rot. Bonds9

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

9-benzhydryloxy-5-(4-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol (PubChem CID 90788370) has the molecular formula C39H31FN2O3 and a molecular weight of 594.69 g/mol. Its IUPAC name is 9-benzhydryloxy-5-(4-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol.

Molecular Properties

Compound Name9-benzhydryloxy-5-(4-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol
PubChem CID90788370
Molecular FormulaC39H31FN2O3
Molecular Weight594.69 g/mol
Exact Mass594.23
IUPAC Name9-benzhydryloxy-5-(4-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol
SMILESCCOc1ccc(-c2c3cccnc3c(OC(c3ccccc3)c3ccccc3)c3c(O)n(Cc4ccc(F)cc4)cc23)cc1
InChIInChI=1S/C39H31FN2O3/c1-2-44-31-21-17-27(18-22-31)34-32-14-9-23-41-36(32)38(45-37(28-10-5-3-6-11-28)29-12-7-4-8-13-29)35-33(34)25-42(39(35)43)24-26-15-19-30(40)20-16-26/h3-23,25,37,43H,2,24H2,1H3
InChIKeyRHHGDDSXHPTAJM-UHFFFAOYSA-N
XLogP9.32
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.69
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-ethoxyphenyl)-7-(4-fluorobenzyl)-6H-pyrrolo[3,4-g]quinolin-8(7H)-one
CID 10071236
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
US9714221, Example 126
CID 130232817
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
(3R,4R)-7-(8-methoxy-2-methylquinolin-5-yl)-3-pyrrolidin-1-yl-3,4-dihydro-2H-chromen-4-ol
CID 132424972
5-Fluoro-1,3,3,6'-tetramethylspiro[indole-2,2'-pyrano[3,2-h]quinoline]
CID 19083939

Frequently Asked Questions

What is the IUPAC name of 9-benzhydryloxy-5-(4-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol?
The IUPAC name of 9-benzhydryloxy-5-(4-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol (CID 90788370) is 9-benzhydryloxy-5-(4-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol.
What is the SMILES notation for 9-benzhydryloxy-5-(4-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol?
The canonical SMILES for 9-benzhydryloxy-5-(4-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol is CCOc1ccc(-c2c3cccnc3c(OC(c3ccccc3)c3ccccc3)c3c(O)n(Cc4ccc(F)cc4)cc23)cc1.
What is the InChIKey of 9-benzhydryloxy-5-(4-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol?
The InChIKey is RHHGDDSXHPTAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31FN2O3/c1-2-44-31-21-17-27(18-22-31)34-32-14-9-23-41-36(32)38(45-37(28-10-5-3-6-11-28)29-12-7-4-8-13-29)35-33(34)25-42(39(35)43)24-26-15-19-30(40)20-16-26/h3-23,25,37,43H,2,24H2,1H3.
What are the key properties of 9-benzhydryloxy-5-(4-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol?
9-benzhydryloxy-5-(4-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol has a molecular weight of 594.69 g/mol, XLogP of 9.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzhydryloxy-5-(4-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol is sourced from PubChem (CID 90788370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).