methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]benzoate

C25H31NO6 — CID 100750107

IUPACmethyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]benzoate
SMILESCC[C@@H](C)Oc1ccc(NC(=O)C2(c3ccc(OC)cc3)CCOCC2)cc1C(=O)OC
InChIInChI=1S/C25H31NO6/c1-5-17(2)32-22-11-8-19(16-21(22)23(27)30-4)26-24(28)25(12-14-31-15-13-25)18-6-9-20(29-3)10-7-18/h6-11,16-17H,5,12-15H2,1-4H3,(H,26,28)/t17-/m1/s1
InChIKeyRRYOFEVSBKBODH-QGZVFWFLSA-N
MW441.52 g/mol
LogP4.35
Rot. Bonds8

About methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]benzoate

methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]benzoate (PubChem CID 100750107) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]benzoate
PubChem CID100750107
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Namemethyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]benzoate
SMILESCC[C@@H](C)Oc1ccc(NC(=O)C2(c3ccc(OC)cc3)CCOCC2)cc1C(=O)OC
InChIInChI=1S/C25H31NO6/c1-5-17(2)32-22-11-8-19(16-21(22)23(27)30-4)26-24(28)25(12-14-31-15-13-25)18-6-9-20(29-3)10-7-18/h6-11,16-17H,5,12-15H2,1-4H3,(H,26,28)/t17-/m1/s1
InChIKeyRRYOFEVSBKBODH-QGZVFWFLSA-N
XLogP4.35
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[(2S)-butan-2-yl]oxy-5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]benzoate
CID 100749064
methyl 2-[(2R)-butan-2-yl]oxy-5-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]benzoate
CID 100747453
methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate
CID 100748343
ethyl 2-butan-2-yloxy-5-[(4-phenyloxane-4-carbonyl)amino]benzoate
CID 133229622
methyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]benzoate
CID 100720246
methyl 2-butan-2-yloxy-5-[(1-phenylcyclopentanecarbonyl)amino]benzoate
CID 133246498
methyl 2-butan-2-yloxy-5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]benzoate
CID 133229655
N-[3-chloro-4-(1-methoxypropan-2-yloxy)phenyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 133245802
N-(4-butan-2-yloxy-3-methylphenyl)-1-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 133187939
N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-4-phenyloxane-4-carboxamide
CID 100679396
methyl 2-methoxy-5-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]benzoate
CID 100744030
methyl 2-ethoxy-5-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]benzoate
CID 100744039

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]benzoate (CID 100750107) is methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]benzoate is CC[C@@H](C)Oc1ccc(NC(=O)C2(c3ccc(OC)cc3)CCOCC2)cc1C(=O)OC.
What is the InChIKey of methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]benzoate?
The InChIKey is RRYOFEVSBKBODH-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H31NO6/c1-5-17(2)32-22-11-8-19(16-21(22)23(27)30-4)26-24(28)25(12-14-31-15-13-25)18-6-9-20(29-3)10-7-18/h6-11,16-17H,5,12-15H2,1-4H3,(H,26,28)/t17-/m1/s1.
What are the key properties of methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]benzoate?
methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]benzoate has a molecular weight of 441.52 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]benzoate is sourced from PubChem (CID 100750107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).