ethyl 3-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]benzoate

C40H31FN2O4 — CID 91504285

IUPACethyl 3-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2c3cccnc3c(OC(c3ccccc3)c3ccccc3)c3c(O)n(Cc4ccc(F)cc4)cc23)c1
InChIInChI=1S/C40H31FN2O4/c1-2-46-40(45)30-16-9-15-29(23-30)34-32-17-10-22-42-36(32)38(47-37(27-11-5-3-6-12-27)28-13-7-4-8-14-28)35-33(34)25-43(39(35)44)24-26-18-20-31(41)21-19-26/h3-23,25,37,44H,2,24H2,1H3
InChIKeyBDJVKKHWDOHZMB-UHFFFAOYSA-N
MW622.70 g/mol
LogP9.09
Rot. Bonds9

About ethyl 3-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]benzoate

ethyl 3-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]benzoate (PubChem CID 91504285) has the molecular formula C40H31FN2O4 and a molecular weight of 622.70 g/mol. Its IUPAC name is ethyl 3-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]benzoate
PubChem CID91504285
Molecular FormulaC40H31FN2O4
Molecular Weight622.70 g/mol
Exact Mass622.23
IUPAC Nameethyl 3-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2c3cccnc3c(OC(c3ccccc3)c3ccccc3)c3c(O)n(Cc4ccc(F)cc4)cc23)c1
InChIInChI=1S/C40H31FN2O4/c1-2-46-40(45)30-16-9-15-29(23-30)34-32-17-10-22-42-36(32)38(47-37(27-11-5-3-6-12-27)28-13-7-4-8-14-28)35-33(34)25-43(39(35)44)24-26-18-20-31(41)21-19-26/h3-23,25,37,44H,2,24H2,1H3
InChIKeyBDJVKKHWDOHZMB-UHFFFAOYSA-N
XLogP9.09
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.70
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]benzoate?
The IUPAC name of ethyl 3-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]benzoate (CID 91504285) is ethyl 3-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]benzoate.
What is the SMILES notation for ethyl 3-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]benzoate?
The canonical SMILES for ethyl 3-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]benzoate is CCOC(=O)c1cccc(-c2c3cccnc3c(OC(c3ccccc3)c3ccccc3)c3c(O)n(Cc4ccc(F)cc4)cc23)c1.
What is the InChIKey of ethyl 3-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]benzoate?
The InChIKey is BDJVKKHWDOHZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31FN2O4/c1-2-46-40(45)30-16-9-15-29(23-30)34-32-17-10-22-42-36(32)38(47-37(27-11-5-3-6-12-27)28-13-7-4-8-14-28)35-33(34)25-43(39(35)44)24-26-18-20-31(41)21-19-26/h3-23,25,37,44H,2,24H2,1H3.
What are the key properties of ethyl 3-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]benzoate?
ethyl 3-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]benzoate has a molecular weight of 622.70 g/mol, XLogP of 9.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]benzoate is sourced from PubChem (CID 91504285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).