ethyl 3-[8-benzhydryloxy-7-[(4-fluorophenyl)methylcarbamoyl]-6-methylquinolin-5-yl]benzoate

C40H33FN2O4 — CID 142885977

IUPACethyl 3-[8-benzhydryloxy-7-[(4-fluorophenyl)methylcarbamoyl]-6-methylquinolin-5-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2c(C)c(C(=O)NCc3ccc(F)cc3)c(OC(c3ccccc3)c3ccccc3)c3ncccc23)c1
InChIInChI=1S/C40H33FN2O4/c1-3-46-40(45)31-17-10-16-30(24-31)34-26(2)35(39(44)43-25-27-19-21-32(41)22-20-27)38(36-33(34)18-11-23-42-36)47-37(28-12-6-4-7-13-28)29-14-8-5-9-15-29/h4-24,37H,3,25H2,1-2H3,(H,43,44)
InChIKeyPEMJFGCEIYLGOU-UHFFFAOYSA-N
MW624.71 g/mol
LogP8.62
Rot. Bonds10

About ethyl 3-[8-benzhydryloxy-7-[(4-fluorophenyl)methylcarbamoyl]-6-methylquinolin-5-yl]benzoate

ethyl 3-[8-benzhydryloxy-7-[(4-fluorophenyl)methylcarbamoyl]-6-methylquinolin-5-yl]benzoate (PubChem CID 142885977) has the molecular formula C40H33FN2O4 and a molecular weight of 624.71 g/mol. Its IUPAC name is ethyl 3-[8-benzhydryloxy-7-[(4-fluorophenyl)methylcarbamoyl]-6-methylquinolin-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[8-benzhydryloxy-7-[(4-fluorophenyl)methylcarbamoyl]-6-methylquinolin-5-yl]benzoate
PubChem CID142885977
Molecular FormulaC40H33FN2O4
Molecular Weight624.71 g/mol
Exact Mass624.24
IUPAC Nameethyl 3-[8-benzhydryloxy-7-[(4-fluorophenyl)methylcarbamoyl]-6-methylquinolin-5-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2c(C)c(C(=O)NCc3ccc(F)cc3)c(OC(c3ccccc3)c3ccccc3)c3ncccc23)c1
InChIInChI=1S/C40H33FN2O4/c1-3-46-40(45)31-17-10-16-30(24-31)34-26(2)35(39(44)43-25-27-19-21-32(41)22-20-27)38(36-33(34)18-11-23-42-36)47-37(28-12-6-4-7-13-28)29-14-8-5-9-15-29/h4-24,37H,3,25H2,1-2H3,(H,43,44)
InChIKeyPEMJFGCEIYLGOU-UHFFFAOYSA-N
XLogP8.62
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.71
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[8-benzhydryloxy-7-[(4-fluorophenyl)methylcarbamoyl]-6-methylquinolin-5-yl]benzoate with MolForge

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Related Compounds

[8-benzhydryloxy-7-[(4-fluorophenyl)methylcarbamoyl]-6-methylquinolin-5-yl] 4-(methylamino)piperidine-1-carboxylate
CID 143148994
ethyl (2S)-2-[[2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
CID 58652691
methyl 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate;methyl 7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate
CID 159999123
8-benzhydryloxy-5-methoxyquinoline-6,7-dicarboxylic acid
CID 150124520
9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-N-methoxy-N-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
CID 58652689
ethyl 4-[2-(benzylamino)-2-oxoethoxy]-2-(4-fluorophenyl)quinoline-6-carboxylate
CID 46298865
9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid;ethyl (2S)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]propyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[3-(methylamino)propyl-phenoxyphosphoryl]amino]propanoate
CID 90976273
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;methyl 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate
CID 161009202
9-benzhydryloxy-N-(2-diethoxyphosphorylethyl)-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide;2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethylphosphonic acid
CID 159826261
N-[(3,5-dimethylphenyl)methyl]-8-oxo-5-phenylpyrano[3,4-b]pyridine-6-carboxamide
CID 139935058
ethyl 5-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
CID 7616195
9-benzhydryloxy-N-[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
CID 58652922

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[8-benzhydryloxy-7-[(4-fluorophenyl)methylcarbamoyl]-6-methylquinolin-5-yl]benzoate?
The IUPAC name of ethyl 3-[8-benzhydryloxy-7-[(4-fluorophenyl)methylcarbamoyl]-6-methylquinolin-5-yl]benzoate (CID 142885977) is ethyl 3-[8-benzhydryloxy-7-[(4-fluorophenyl)methylcarbamoyl]-6-methylquinolin-5-yl]benzoate.
What is the SMILES notation for ethyl 3-[8-benzhydryloxy-7-[(4-fluorophenyl)methylcarbamoyl]-6-methylquinolin-5-yl]benzoate?
The canonical SMILES for ethyl 3-[8-benzhydryloxy-7-[(4-fluorophenyl)methylcarbamoyl]-6-methylquinolin-5-yl]benzoate is CCOC(=O)c1cccc(-c2c(C)c(C(=O)NCc3ccc(F)cc3)c(OC(c3ccccc3)c3ccccc3)c3ncccc23)c1.
What is the InChIKey of ethyl 3-[8-benzhydryloxy-7-[(4-fluorophenyl)methylcarbamoyl]-6-methylquinolin-5-yl]benzoate?
The InChIKey is PEMJFGCEIYLGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33FN2O4/c1-3-46-40(45)31-17-10-16-30(24-31)34-26(2)35(39(44)43-25-27-19-21-32(41)22-20-27)38(36-33(34)18-11-23-42-36)47-37(28-12-6-4-7-13-28)29-14-8-5-9-15-29/h4-24,37H,3,25H2,1-2H3,(H,43,44).
What are the key properties of ethyl 3-[8-benzhydryloxy-7-[(4-fluorophenyl)methylcarbamoyl]-6-methylquinolin-5-yl]benzoate?
ethyl 3-[8-benzhydryloxy-7-[(4-fluorophenyl)methylcarbamoyl]-6-methylquinolin-5-yl]benzoate has a molecular weight of 624.71 g/mol, XLogP of 8.62, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[8-benzhydryloxy-7-[(4-fluorophenyl)methylcarbamoyl]-6-methylquinolin-5-yl]benzoate is sourced from PubChem (CID 142885977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).