methyl 5-(butylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate

C30H29FN2O4 — CID 59696325

IUPACmethyl 5-(butylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate
SMILESCCCCNC(=O)c1cc(C(=O)OC)c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C30H29FN2O4/c1-3-4-14-32-29(34)25-17-26(30(35)36-2)28(37-19-21-8-6-5-7-9-21)27-24(25)16-22(18-33-27)15-20-10-12-23(31)13-11-20/h5-13,16-18H,3-4,14-15,19H2,1-2H3,(H,32,34)
InChIKeyOOBMSLLNNKNCNE-UHFFFAOYSA-N
MW500.57 g/mol
LogP5.86
Rot. Bonds10

About methyl 5-(butylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate

methyl 5-(butylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate (PubChem CID 59696325) has the molecular formula C30H29FN2O4 and a molecular weight of 500.57 g/mol. Its IUPAC name is methyl 5-(butylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-(butylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate
PubChem CID59696325
Molecular FormulaC30H29FN2O4
Molecular Weight500.57 g/mol
Exact Mass500.21
IUPAC Namemethyl 5-(butylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate
SMILESCCCCNC(=O)c1cc(C(=O)OC)c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C30H29FN2O4/c1-3-4-14-32-29(34)25-17-26(30(35)36-2)28(37-19-21-8-6-5-7-9-21)27-24(25)16-22(18-33-27)15-20-10-12-23(31)13-11-20/h5-13,16-18H,3-4,14-15,19H2,1-2H3,(H,32,34)
InChIKeyOOBMSLLNNKNCNE-UHFFFAOYSA-N
XLogP5.86
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-butoxy-N-butyl-3-[(4-fluorophenyl)methyl]-7-formylquinoline-5-carboxamide
CID 89191710
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxypropylcarbamoyl)quinoline-7-carboxylate
CID 59696263
dimethyl 3-[(4-fluorophenyl)methyl]-8-phenylmethoxy-1,6-naphthyridine-5,7-dicarboxylate
CID 59696253
3-[(4-fluorophenyl)methyl]-7-methyl-8-phenylmethoxyquinoline-5-carboxylic acid
CID 59696278
5-bromo-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylic acid
CID 59696323
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methylaminocarbamoyl)quinoline-7-carboxylate
CID 68822421
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[2-(2-hydroxyethoxy)ethylcarbamoyl]quinoline-7-carboxylate
CID 68819898
ethane;methyl 5-ethyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate
CID 142873059
methyl 3-[(4-fluorophenyl)methyl]-5-[(furan-2-carbonylamino)carbamoyl]-8-hydroxyquinoline-7-carboxylate
CID 68819922
methyl 5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 59696420
methyl 5-(dimethylsulfamoylamino)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate
CID 59696409
3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5,7-dicarboxylic acid
CID 59696491

Frequently Asked Questions

What is the IUPAC name of methyl 5-(butylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate?
The IUPAC name of methyl 5-(butylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate (CID 59696325) is methyl 5-(butylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate.
What is the SMILES notation for methyl 5-(butylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate?
The canonical SMILES for methyl 5-(butylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate is CCCCNC(=O)c1cc(C(=O)OC)c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)cc12.
What is the InChIKey of methyl 5-(butylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate?
The InChIKey is OOBMSLLNNKNCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O4/c1-3-4-14-32-29(34)25-17-26(30(35)36-2)28(37-19-21-8-6-5-7-9-21)27-24(25)16-22(18-33-27)15-20-10-12-23(31)13-11-20/h5-13,16-18H,3-4,14-15,19H2,1-2H3,(H,32,34).
What are the key properties of methyl 5-(butylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate?
methyl 5-(butylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate has a molecular weight of 500.57 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(butylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate is sourced from PubChem (CID 59696325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).