methyl 2-[(4-cyanobenzoyl)oxymethyl]-4-phenylquinoline-3-carboxylate

C26H18N2O4 — CID 18293252

IUPACmethyl 2-[(4-cyanobenzoyl)oxymethyl]-4-phenylquinoline-3-carboxylate
SMILESCOC(=O)c1c(COC(=O)c2ccc(C#N)cc2)nc2ccccc2c1-c1ccccc1
InChIInChI=1S/C26H18N2O4/c1-31-26(30)24-22(16-32-25(29)19-13-11-17(15-27)12-14-19)28-21-10-6-5-9-20(21)23(24)18-7-3-2-4-8-18/h2-14H,16H2,1H3
InChIKeyBHYIYICSGQDGDG-UHFFFAOYSA-N
MW422.44 g/mol
LogP4.92
Rot. Bonds5

About methyl 2-[(4-cyanobenzoyl)oxymethyl]-4-phenylquinoline-3-carboxylate

methyl 2-[(4-cyanobenzoyl)oxymethyl]-4-phenylquinoline-3-carboxylate (PubChem CID 18293252) has the molecular formula C26H18N2O4 and a molecular weight of 422.44 g/mol. Its IUPAC name is methyl 2-[(4-cyanobenzoyl)oxymethyl]-4-phenylquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-cyanobenzoyl)oxymethyl]-4-phenylquinoline-3-carboxylate
PubChem CID18293252
Molecular FormulaC26H18N2O4
Molecular Weight422.44 g/mol
Exact Mass422.13
IUPAC Namemethyl 2-[(4-cyanobenzoyl)oxymethyl]-4-phenylquinoline-3-carboxylate
SMILESCOC(=O)c1c(COC(=O)c2ccc(C#N)cc2)nc2ccccc2c1-c1ccccc1
InChIInChI=1S/C26H18N2O4/c1-31-26(30)24-22(16-32-25(29)19-13-11-17(15-27)12-14-19)28-21-10-6-5-9-20(21)23(24)18-7-3-2-4-8-18/h2-14H,16H2,1H3
InChIKeyBHYIYICSGQDGDG-UHFFFAOYSA-N
XLogP4.92
TPSA89.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(6-methylpyridine-3-carbonyl)oxymethyl]-4-phenylquinoline-3-carboxylate
CID 46538622
methyl 2-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-phenylquinoline-3-carboxylate
CID 18279349
methyl 4-methyl-2-[[4-(1,3,4-oxadiazol-2-yl)benzoyl]oxymethyl]quinoline-3-carboxylate
CID 8925535
methyl 4-phenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate
CID 27714338
methyl 2-[(2-fluorobenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate
CID 8603013
methyl 2-[(4-oxoquinazolin-3-yl)methyl]-4-phenylquinoline-3-carboxylate
CID 18198896
methyl 4-methyl-2-[[4-(pyrazol-1-ylmethyl)benzoyl]oxymethyl]quinoline-3-carboxylate
CID 24604370
3-[(3-methoxycarbonyl-4-phenylquinolin-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 16610996
methyl 2-[[(2R)-2-carbamoylpiperidin-1-yl]methyl]-4-phenylquinoline-3-carboxylate
CID 26623752
methyl 2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]methyl]-4-phenylquinoline-3-carboxylate
CID 8910715
methyl 2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-4-phenylquinoline-3-carboxylate
CID 112799764
methyl 2-[[(3S)-3-carbamoylpiperidin-1-yl]methyl]-4-phenylquinoline-3-carboxylate
CID 8545211

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-cyanobenzoyl)oxymethyl]-4-phenylquinoline-3-carboxylate?
The IUPAC name of methyl 2-[(4-cyanobenzoyl)oxymethyl]-4-phenylquinoline-3-carboxylate (CID 18293252) is methyl 2-[(4-cyanobenzoyl)oxymethyl]-4-phenylquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-cyanobenzoyl)oxymethyl]-4-phenylquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[(4-cyanobenzoyl)oxymethyl]-4-phenylquinoline-3-carboxylate is COC(=O)c1c(COC(=O)c2ccc(C#N)cc2)nc2ccccc2c1-c1ccccc1.
What is the InChIKey of methyl 2-[(4-cyanobenzoyl)oxymethyl]-4-phenylquinoline-3-carboxylate?
The InChIKey is BHYIYICSGQDGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O4/c1-31-26(30)24-22(16-32-25(29)19-13-11-17(15-27)12-14-19)28-21-10-6-5-9-20(21)23(24)18-7-3-2-4-8-18/h2-14H,16H2,1H3.
What are the key properties of methyl 2-[(4-cyanobenzoyl)oxymethyl]-4-phenylquinoline-3-carboxylate?
methyl 2-[(4-cyanobenzoyl)oxymethyl]-4-phenylquinoline-3-carboxylate has a molecular weight of 422.44 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-cyanobenzoyl)oxymethyl]-4-phenylquinoline-3-carboxylate is sourced from PubChem (CID 18293252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).