methyl 3-[[(2,2-dimethyloxane-4-carbonyl)amino]methyl]-5-[(2-fluorobenzoyl)amino]benzoate

C24H27FN2O5 — CID 126466268

IUPACmethyl 3-[[(2,2-dimethyloxane-4-carbonyl)amino]methyl]-5-[(2-fluorobenzoyl)amino]benzoate
SMILESCOC(=O)c1cc(CNC(=O)C2CCOC(C)(C)C2)cc(NC(=O)c2ccccc2F)c1
InChIInChI=1S/C24H27FN2O5/c1-24(2)13-16(8-9-32-24)21(28)26-14-15-10-17(23(30)31-3)12-18(11-15)27-22(29)19-6-4-5-7-20(19)25/h4-7,10-12,16H,8-9,13-14H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyLBKVZKLKEKIEMX-UHFFFAOYSA-N
MW442.49 g/mol
LogP3.69
Rot. Bonds6

About methyl 3-[[(2,2-dimethyloxane-4-carbonyl)amino]methyl]-5-[(2-fluorobenzoyl)amino]benzoate

methyl 3-[[(2,2-dimethyloxane-4-carbonyl)amino]methyl]-5-[(2-fluorobenzoyl)amino]benzoate (PubChem CID 126466268) has the molecular formula C24H27FN2O5 and a molecular weight of 442.49 g/mol. Its IUPAC name is methyl 3-[[(2,2-dimethyloxane-4-carbonyl)amino]methyl]-5-[(2-fluorobenzoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2,2-dimethyloxane-4-carbonyl)amino]methyl]-5-[(2-fluorobenzoyl)amino]benzoate
PubChem CID126466268
Molecular FormulaC24H27FN2O5
Molecular Weight442.49 g/mol
Exact Mass442.19
IUPAC Namemethyl 3-[[(2,2-dimethyloxane-4-carbonyl)amino]methyl]-5-[(2-fluorobenzoyl)amino]benzoate
SMILESCOC(=O)c1cc(CNC(=O)C2CCOC(C)(C)C2)cc(NC(=O)c2ccccc2F)c1
InChIInChI=1S/C24H27FN2O5/c1-24(2)13-16(8-9-32-24)21(28)26-14-15-10-17(23(30)31-3)12-18(11-15)27-22(29)19-6-4-5-7-20(19)25/h4-7,10-12,16H,8-9,13-14H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyLBKVZKLKEKIEMX-UHFFFAOYSA-N
XLogP3.69
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[(2,2-dimethyloxane-4-carbonyl)amino]methyl]-5-[(2-fluorobenzoyl)amino]benzoate with MolForge

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Related Compounds

methyl 3-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-5-[[[(4S)-2,2-dimethyloxane-4-carbonyl]amino]methyl]benzoate
CID 26356358
methyl 3-[[[(4R)-2,2-dimethyloxane-4-carbonyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate
CID 26355225
methyl 3-[(2-fluorobenzoyl)amino]-5-[(1,2,5-thiadiazole-3-carbonylamino)methyl]benzoate
CID 42356131
(4R)-2,2-dimethyl-N-(2-phenylethyl)oxane-4-carboxamide
CID 930235
N-[2-(3-fluorophenyl)ethyl]-2,2-dimethyloxane-4-carboxamide
CID 74244914
methyl 3-[(2-methoxybenzoyl)amino]-5-[[[2-(2-methylphenyl)acetyl]amino]methyl]benzoate
CID 42366604
methyl 3-(furan-2-carbonylamino)-5-[[(2-methoxybenzoyl)amino]methyl]benzoate
CID 26332211
methyl 3-[[[2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]-5-(furan-2-carbonylamino)benzoate
CID 42370507
N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-2-fluorobenzamide
CID 17498569
2-fluoro-N-[(1R,2R,4S)-2-methoxy-4-(pyridin-4-ylmethylcarbamoyl)cyclohexyl]benzamide
CID 155500637
(4S)-2,2-dimethyl-N-(2-methylphenyl)oxane-4-carboxamide
CID 930580
methyl 3-(propanoylamino)-5-[[(1-pyridin-2-ylpiperidine-3-carbonyl)amino]methyl]benzoate
CID 126465966

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2,2-dimethyloxane-4-carbonyl)amino]methyl]-5-[(2-fluorobenzoyl)amino]benzoate?
The IUPAC name of methyl 3-[[(2,2-dimethyloxane-4-carbonyl)amino]methyl]-5-[(2-fluorobenzoyl)amino]benzoate (CID 126466268) is methyl 3-[[(2,2-dimethyloxane-4-carbonyl)amino]methyl]-5-[(2-fluorobenzoyl)amino]benzoate.
What is the SMILES notation for methyl 3-[[(2,2-dimethyloxane-4-carbonyl)amino]methyl]-5-[(2-fluorobenzoyl)amino]benzoate?
The canonical SMILES for methyl 3-[[(2,2-dimethyloxane-4-carbonyl)amino]methyl]-5-[(2-fluorobenzoyl)amino]benzoate is COC(=O)c1cc(CNC(=O)C2CCOC(C)(C)C2)cc(NC(=O)c2ccccc2F)c1.
What is the InChIKey of methyl 3-[[(2,2-dimethyloxane-4-carbonyl)amino]methyl]-5-[(2-fluorobenzoyl)amino]benzoate?
The InChIKey is LBKVZKLKEKIEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O5/c1-24(2)13-16(8-9-32-24)21(28)26-14-15-10-17(23(30)31-3)12-18(11-15)27-22(29)19-6-4-5-7-20(19)25/h4-7,10-12,16H,8-9,13-14H2,1-3H3,(H,26,28)(H,27,29).
What are the key properties of methyl 3-[[(2,2-dimethyloxane-4-carbonyl)amino]methyl]-5-[(2-fluorobenzoyl)amino]benzoate?
methyl 3-[[(2,2-dimethyloxane-4-carbonyl)amino]methyl]-5-[(2-fluorobenzoyl)amino]benzoate has a molecular weight of 442.49 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2,2-dimethyloxane-4-carbonyl)amino]methyl]-5-[(2-fluorobenzoyl)amino]benzoate is sourced from PubChem (CID 126466268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).