methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate

C25H31NO5 — CID 100748343

IUPACmethyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate
SMILESCC[C@@H](C)Oc1ccc(NC(=O)C2(c3cccc(C)c3)CCOCC2)cc1C(=O)OC
InChIInChI=1S/C25H31NO5/c1-5-18(3)31-22-10-9-20(16-21(22)23(27)29-4)26-24(28)25(11-13-30-14-12-25)19-8-6-7-17(2)15-19/h6-10,15-16,18H,5,11-14H2,1-4H3,(H,26,28)/t18-/m1/s1
InChIKeyFHZDFHIPKMTXLN-GOSISDBHSA-N
MW425.53 g/mol
LogP4.65
Rot. Bonds7

About methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate

methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate (PubChem CID 100748343) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate
PubChem CID100748343
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Namemethyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate
SMILESCC[C@@H](C)Oc1ccc(NC(=O)C2(c3cccc(C)c3)CCOCC2)cc1C(=O)OC
InChIInChI=1S/C25H31NO5/c1-5-18(3)31-22-10-9-20(16-21(22)23(27)29-4)26-24(28)25(11-13-30-14-12-25)19-8-6-7-17(2)15-19/h6-10,15-16,18H,5,11-14H2,1-4H3,(H,26,28)/t18-/m1/s1
InChIKeyFHZDFHIPKMTXLN-GOSISDBHSA-N
XLogP4.65
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-ethoxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate
CID 100748319
methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]benzoate
CID 100750107
methyl 2-[(2S)-butan-2-yl]oxy-5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]benzoate
CID 100749064
ethyl 2-butan-2-yloxy-5-[(4-phenyloxane-4-carbonyl)amino]benzoate
CID 133229622
methyl 2-butan-2-yloxy-5-[(1-phenylcyclopentanecarbonyl)amino]benzoate
CID 133246498
methyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]benzoate
CID 100720246
N-[3-chloro-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-4-(3-methylphenyl)oxane-4-carboxamide
CID 100681443
N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-4-phenyloxane-4-carboxamide
CID 100679396
methyl 2-butan-2-yloxy-5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]benzoate
CID 133229655
methyl 5-[[1-(3-methylphenyl)cyclopentanecarbonyl]amino]-2-(2-methylpropoxy)benzoate
CID 100719723
methyl 2-[(2R)-butan-2-yl]oxy-5-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]benzoate
CID 100747453
ethyl 2-[(2S)-butan-2-yl]oxy-5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]benzoate
CID 100749911

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate (CID 100748343) is methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate is CC[C@@H](C)Oc1ccc(NC(=O)C2(c3cccc(C)c3)CCOCC2)cc1C(=O)OC.
What is the InChIKey of methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate?
The InChIKey is FHZDFHIPKMTXLN-GOSISDBHSA-N. The full InChI is InChI=1S/C25H31NO5/c1-5-18(3)31-22-10-9-20(16-21(22)23(27)29-4)26-24(28)25(11-13-30-14-12-25)19-8-6-7-17(2)15-19/h6-10,15-16,18H,5,11-14H2,1-4H3,(H,26,28)/t18-/m1/s1.
What are the key properties of methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate?
methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate has a molecular weight of 425.53 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate is sourced from PubChem (CID 100748343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).