ethyl 2-[(4-formylbenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate

C22H19NO5 — CID 4853451

IUPACethyl 2-[(4-formylbenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(COC(=O)c2ccc(C=O)cc2)nc2ccccc2c1C
InChIInChI=1S/C22H19NO5/c1-3-27-22(26)20-14(2)17-6-4-5-7-18(17)23-19(20)13-28-21(25)16-10-8-15(12-24)9-11-16/h4-12H,3,13H2,1-2H3
InChIKeySBVUEQBVJWNDSB-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.89
Rot. Bonds6

About ethyl 2-[(4-formylbenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate

ethyl 2-[(4-formylbenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate (PubChem CID 4853451) has the molecular formula C22H19NO5 and a molecular weight of 377.40 g/mol. Its IUPAC name is ethyl 2-[(4-formylbenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-formylbenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate
PubChem CID4853451
Molecular FormulaC22H19NO5
Molecular Weight377.40 g/mol
Exact Mass377.13
IUPAC Nameethyl 2-[(4-formylbenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(COC(=O)c2ccc(C=O)cc2)nc2ccccc2c1C
InChIInChI=1S/C22H19NO5/c1-3-27-22(26)20-14(2)17-6-4-5-7-18(17)23-19(20)13-28-21(25)16-10-8-15(12-24)9-11-16/h4-12H,3,13H2,1-2H3
InChIKeySBVUEQBVJWNDSB-UHFFFAOYSA-N
XLogP3.89
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3-ethoxycarbonyl-4-methylquinolin-2-yl)methyl 3-methyl-1,2-oxazole-5-carboxylate
CID 38080268
ethyl 4-methyl-2-[[(1S,2R)-2-methylcyclopropanecarbonyl]oxymethyl]quinoline-3-carboxylate
CID 8020793
ethyl 2-[[2-(2-fluorophenyl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 8661348
benzyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144423
methyl 4-methyl-2-[[4-(1,3,4-oxadiazol-2-yl)benzoyl]oxymethyl]quinoline-3-carboxylate
CID 8925535
methyl 4-methyl-2-[[4-(pyrazol-1-ylmethyl)benzoyl]oxymethyl]quinoline-3-carboxylate
CID 24604370
ethyl 4-methyl-2-[[(Z)-(2-methylphenyl)methylideneamino]oxymethyl]quinoline-3-carboxylate
CID 7670532
ethyl 4-methyl-2-[(5-nitrothiophene-2-carbonyl)oxymethyl]quinoline-3-carboxylate
CID 9364415
ethyl 4-methyl-2-[(4-methylsulfonylphenoxy)methyl]quinoline-3-carboxylate
CID 55590399
ethyl 4-methyl-2-[[2-(6-methyl-3-pyridinyl)acetyl]oxymethyl]quinoline-3-carboxylate
CID 55994724
(4-methylphenyl)methyl 2-ethyl-4-methylquinoline-3-carboxylate
CID 7501789
ethyl 2-[[2-(4-acetamidophenyl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 8611562

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-formylbenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 2-[(4-formylbenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate (CID 4853451) is ethyl 2-[(4-formylbenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-formylbenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-formylbenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate is CCOC(=O)c1c(COC(=O)c2ccc(C=O)cc2)nc2ccccc2c1C.
What is the InChIKey of ethyl 2-[(4-formylbenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate?
The InChIKey is SBVUEQBVJWNDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5/c1-3-27-22(26)20-14(2)17-6-4-5-7-18(17)23-19(20)13-28-21(25)16-10-8-15(12-24)9-11-16/h4-12H,3,13H2,1-2H3.
What are the key properties of ethyl 2-[(4-formylbenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate?
ethyl 2-[(4-formylbenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-formylbenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 4853451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).