methyl 2-[(2R)-butan-2-yl]oxy-5-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]benzoate

C26H33NO5 — CID 100747453

IUPACmethyl 2-[(2R)-butan-2-yl]oxy-5-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]benzoate
SMILESCC[C@@H](C)Oc1ccc(NC(=O)C2(c3ccc(OC)cc3)CCCCC2)cc1C(=O)OC
InChIInChI=1S/C26H33NO5/c1-5-18(2)32-23-14-11-20(17-22(23)24(28)31-4)27-25(29)26(15-7-6-8-16-26)19-9-12-21(30-3)13-10-19/h9-14,17-18H,5-8,15-16H2,1-4H3,(H,27,29)/t18-/m1/s1
InChIKeyWZLNWOZXTHUUMJ-GOSISDBHSA-N
MW439.55 g/mol
LogP5.50
Rot. Bonds8

About methyl 2-[(2R)-butan-2-yl]oxy-5-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]benzoate

methyl 2-[(2R)-butan-2-yl]oxy-5-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]benzoate (PubChem CID 100747453) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is methyl 2-[(2R)-butan-2-yl]oxy-5-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2R)-butan-2-yl]oxy-5-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]benzoate
PubChem CID100747453
Molecular FormulaC26H33NO5
Molecular Weight439.55 g/mol
Exact Mass439.24
IUPAC Namemethyl 2-[(2R)-butan-2-yl]oxy-5-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]benzoate
SMILESCC[C@@H](C)Oc1ccc(NC(=O)C2(c3ccc(OC)cc3)CCCCC2)cc1C(=O)OC
InChIInChI=1S/C26H33NO5/c1-5-18(2)32-23-14-11-20(17-22(23)24(28)31-4)27-25(29)26(15-7-6-8-16-26)19-9-12-21(30-3)13-10-19/h9-14,17-18H,5-8,15-16H2,1-4H3,(H,27,29)/t18-/m1/s1
InChIKeyWZLNWOZXTHUUMJ-GOSISDBHSA-N
XLogP5.50
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.55
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(2R)-butan-2-yl]oxy-5-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]benzoate with MolForge

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Related Compounds

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-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]benzoate
CID 100720246
methyl 2-butan-2-yloxy-5-[(1-phenylcyclopentanecarbonyl)amino]benzoate
CID 133246498
N-(4-butan-2-yloxy-3-methylphenyl)-1-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 133187939
methyl 2-methoxy-5-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]benzoate
CID 100744030
methyl 2-ethoxy-5-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]benzoate
CID 100744039
ethyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]benzoate
CID 100746593
methyl 2-[(2S)-butan-2-yl]oxy-5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]benzoate
CID 100749064
methyl 2-methoxy-5-[[1-(4-methylphenyl)cyclohexanecarbonyl]amino]benzoate
CID 100745550
methyl 2-butan-2-yloxy-5-[(1-propoxycyclopentanecarbonyl)amino]benzoate
CID 133205414
ethyl 5-[[1-(4-methylphenyl)cyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate
CID 100745624
N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-1-(4-fluorophenyl)cyclopentane-1-carboxamide
CID 100664966

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-butan-2-yl]oxy-5-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]benzoate?
The IUPAC name of methyl 2-[(2R)-butan-2-yl]oxy-5-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]benzoate (CID 100747453) is methyl 2-[(2R)-butan-2-yl]oxy-5-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[(2R)-butan-2-yl]oxy-5-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[(2R)-butan-2-yl]oxy-5-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]benzoate is CC[C@@H](C)Oc1ccc(NC(=O)C2(c3ccc(OC)cc3)CCCCC2)cc1C(=O)OC.
What is the InChIKey of methyl 2-[(2R)-butan-2-yl]oxy-5-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]benzoate?
The InChIKey is WZLNWOZXTHUUMJ-GOSISDBHSA-N. The full InChI is InChI=1S/C26H33NO5/c1-5-18(2)32-23-14-11-20(17-22(23)24(28)31-4)27-25(29)26(15-7-6-8-16-26)19-9-12-21(30-3)13-10-19/h9-14,17-18H,5-8,15-16H2,1-4H3,(H,27,29)/t18-/m1/s1.
What are the key properties of methyl 2-[(2R)-butan-2-yl]oxy-5-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]benzoate?
methyl 2-[(2R)-butan-2-yl]oxy-5-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]benzoate has a molecular weight of 439.55 g/mol, XLogP of 5.50, 8 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-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]benzoate is sourced from PubChem (CID 100747453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).