methyl 2-ethoxy-5-[[4-(2-fluorophenyl)oxane-4-carbonyl]amino]benzoate

C22H24FNO5 — CID 100748818

IUPACmethyl 2-ethoxy-5-[[4-(2-fluorophenyl)oxane-4-carbonyl]amino]benzoate
SMILESCCOc1ccc(NC(=O)C2(c3ccccc3F)CCOCC2)cc1C(=O)OC
InChIInChI=1S/C22H24FNO5/c1-3-29-19-9-8-15(14-16(19)20(25)27-2)24-21(26)22(10-12-28-13-11-22)17-6-4-5-7-18(17)23/h4-9,14H,3,10-13H2,1-2H3,(H,24,26)
InChIKeyDSSSFAFQIYKTBM-UHFFFAOYSA-N
MW401.43 g/mol
LogP3.70
Rot. Bonds6

About methyl 2-ethoxy-5-[[4-(2-fluorophenyl)oxane-4-carbonyl]amino]benzoate

methyl 2-ethoxy-5-[[4-(2-fluorophenyl)oxane-4-carbonyl]amino]benzoate (PubChem CID 100748818) has the molecular formula C22H24FNO5 and a molecular weight of 401.43 g/mol. Its IUPAC name is methyl 2-ethoxy-5-[[4-(2-fluorophenyl)oxane-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-ethoxy-5-[[4-(2-fluorophenyl)oxane-4-carbonyl]amino]benzoate
PubChem CID100748818
Molecular FormulaC22H24FNO5
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Namemethyl 2-ethoxy-5-[[4-(2-fluorophenyl)oxane-4-carbonyl]amino]benzoate
SMILESCCOc1ccc(NC(=O)C2(c3ccccc3F)CCOCC2)cc1C(=O)OC
InChIInChI=1S/C22H24FNO5/c1-3-29-19-9-8-15(14-16(19)20(25)27-2)24-21(26)22(10-12-28-13-11-22)17-6-4-5-7-18(17)23/h4-9,14H,3,10-13H2,1-2H3,(H,24,26)
InChIKeyDSSSFAFQIYKTBM-UHFFFAOYSA-N
XLogP3.70
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[[4-(2-fluorophenyl)oxane-4-carbonyl]amino]-2-methoxybenzoate
CID 100748813
methyl 2-ethoxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate
CID 100748319
N-[4-ethoxy-3-(trifluoromethyl)phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide
CID 100745829
methyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-(2-methylpropoxy)benzoate
CID 100749856
ethyl 2-methoxy-5-[(4-phenyloxane-4-carbonyl)amino]benzoate
CID 100747803
4-(2-fluorophenyl)-N-[4-(2-methylpropoxy)phenyl]oxane-4-carboxamide
CID 100682348
methyl 2-ethoxy-5-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]benzoate
CID 100744039
methyl 2-ethoxy-5-[(1-ethoxycyclopentanecarbonyl)amino]benzoate
CID 100761596
4-(2-chlorophenyl)-N-(3-cyano-4-ethoxyphenyl)oxane-4-carboxamide
CID 100749425
ethyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate
CID 100749887
methyl 2-ethoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate
CID 100762098
methyl 2-[(2S)-butan-2-yl]oxy-5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]benzoate
CID 100749064

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethoxy-5-[[4-(2-fluorophenyl)oxane-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-ethoxy-5-[[4-(2-fluorophenyl)oxane-4-carbonyl]amino]benzoate (CID 100748818) is methyl 2-ethoxy-5-[[4-(2-fluorophenyl)oxane-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-ethoxy-5-[[4-(2-fluorophenyl)oxane-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-ethoxy-5-[[4-(2-fluorophenyl)oxane-4-carbonyl]amino]benzoate is CCOc1ccc(NC(=O)C2(c3ccccc3F)CCOCC2)cc1C(=O)OC.
What is the InChIKey of methyl 2-ethoxy-5-[[4-(2-fluorophenyl)oxane-4-carbonyl]amino]benzoate?
The InChIKey is DSSSFAFQIYKTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO5/c1-3-29-19-9-8-15(14-16(19)20(25)27-2)24-21(26)22(10-12-28-13-11-22)17-6-4-5-7-18(17)23/h4-9,14H,3,10-13H2,1-2H3,(H,24,26).
What are the key properties of methyl 2-ethoxy-5-[[4-(2-fluorophenyl)oxane-4-carbonyl]amino]benzoate?
methyl 2-ethoxy-5-[[4-(2-fluorophenyl)oxane-4-carbonyl]amino]benzoate has a molecular weight of 401.43 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethoxy-5-[[4-(2-fluorophenyl)oxane-4-carbonyl]amino]benzoate is sourced from PubChem (CID 100748818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).