ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]benzoate

C40H31FN2O4 — CID 91441955

IUPACethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]benzoate
SMILESCCOC(=O)c1ccccc1-c1c2cccnc2c(OC(c2ccccc2)c2ccccc2)c2c(O)n(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C40H31FN2O4/c1-2-46-40(45)31-17-10-9-16-30(31)34-32-18-11-23-42-36(32)38(47-37(27-12-5-3-6-13-27)28-14-7-4-8-15-28)35-33(34)25-43(39(35)44)24-26-19-21-29(41)22-20-26/h3-23,25,37,44H,2,24H2,1H3
InChIKeyCBHOURXUWRKBMQ-UHFFFAOYSA-N
MW622.70 g/mol
LogP9.09
Rot. Bonds9

About ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]benzoate

ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]benzoate (PubChem CID 91441955) has the molecular formula C40H31FN2O4 and a molecular weight of 622.70 g/mol. Its IUPAC name is ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]benzoate
PubChem CID91441955
Molecular FormulaC40H31FN2O4
Molecular Weight622.70 g/mol
Exact Mass622.23
IUPAC Nameethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]benzoate
SMILESCCOC(=O)c1ccccc1-c1c2cccnc2c(OC(c2ccccc2)c2ccccc2)c2c(O)n(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C40H31FN2O4/c1-2-46-40(45)31-17-10-9-16-30(31)34-32-18-11-23-42-36(32)38(47-37(27-12-5-3-6-13-27)28-14-7-4-8-15-28)35-33(34)25-43(39(35)44)24-26-19-21-29(41)22-20-26/h3-23,25,37,44H,2,24H2,1H3
InChIKeyCBHOURXUWRKBMQ-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 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]benzoate?
The IUPAC name of ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]benzoate (CID 91441955) is ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]benzoate.
What is the SMILES notation for ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]benzoate?
The canonical SMILES for ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]benzoate is CCOC(=O)c1ccccc1-c1c2cccnc2c(OC(c2ccccc2)c2ccccc2)c2c(O)n(Cc3ccc(F)cc3)cc12.
What is the InChIKey of ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]benzoate?
The InChIKey is CBHOURXUWRKBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31FN2O4/c1-2-46-40(45)31-17-10-9-16-30(31)34-32-18-11-23-42-36(32)38(47-37(27-12-5-3-6-13-27)28-14-7-4-8-15-28)35-33(34)25-43(39(35)44)24-26-19-21-29(41)22-20-26/h3-23,25,37,44H,2,24H2,1H3.
What are the key properties of ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]benzoate?
ethyl 2-[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 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]benzoate is sourced from PubChem (CID 91441955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).