ethyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]benzoate

C26H32ClNO4 — CID 100746593

IUPACethyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3)CCCCC2)ccc1O[C@@H](C)CC
InChIInChI=1S/C26H32ClNO4/c1-4-18(3)32-23-14-13-21(17-22(23)24(29)31-5-2)28-25(30)26(15-7-6-8-16-26)19-9-11-20(27)12-10-19/h9-14,17-18H,4-8,15-16H2,1-3H3,(H,28,30)/t18-/m0/s1
InChIKeyZLVFVMQVOHBAIS-SFHVURJKSA-N
MW458.00 g/mol
LogP6.53
Rot. Bonds8

About ethyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]benzoate

ethyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]benzoate (PubChem CID 100746593) has the molecular formula C26H32ClNO4 and a molecular weight of 458.00 g/mol. Its IUPAC name is ethyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]benzoate
PubChem CID100746593
Molecular FormulaC26H32ClNO4
Molecular Weight458.00 g/mol
Exact Mass457.20
IUPAC Nameethyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3)CCCCC2)ccc1O[C@@H](C)CC
InChIInChI=1S/C26H32ClNO4/c1-4-18(3)32-23-14-13-21(17-22(23)24(29)31-5-2)28-25(30)26(15-7-6-8-16-26)19-9-11-20(27)12-10-19/h9-14,17-18H,4-8,15-16H2,1-3H3,(H,28,30)/t18-/m0/s1
InChIKeyZLVFVMQVOHBAIS-SFHVURJKSA-N
XLogP6.53
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.00
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]benzoate
CID 100720246
ethyl 5-[[1-(4-methylphenyl)cyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate
CID 100745624
methyl 2-[(2R)-butan-2-yl]oxy-5-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]benzoate
CID 100747453
ethyl 2-[(2S)-butan-2-yl]oxy-5-[(1-methoxycyclohexanecarbonyl)amino]benzoate
CID 100756258
methyl 2-butan-2-yloxy-5-[(1-phenylcyclopentanecarbonyl)amino]benzoate
CID 133246498
ethyl 2-butan-2-yloxy-5-[(4-phenyloxane-4-carbonyl)amino]benzoate
CID 133229622
ethyl 2-methoxy-5-[[1-(4-methylphenyl)cyclohexanecarbonyl]amino]benzoate
CID 100745600
ethyl 2-[(2S)-butan-2-yl]oxy-5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]benzoate
CID 100749911
ethyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]benzoate
CID 100749916
ethyl 5-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]-2-propan-2-yloxybenzoate
CID 100719321
N-(4-butan-2-yloxy-3,5-dimethylphenyl)-1-(4-chlorophenyl)cyclopentane-1-carboxamide
CID 133188311
N-(4-butan-2-yloxy-3-methylphenyl)-1-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 133187939

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]benzoate (CID 100746593) is ethyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)C2(c3ccc(Cl)cc3)CCCCC2)ccc1O[C@@H](C)CC.
What is the InChIKey of ethyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]benzoate?
The InChIKey is ZLVFVMQVOHBAIS-SFHVURJKSA-N. The full InChI is InChI=1S/C26H32ClNO4/c1-4-18(3)32-23-14-13-21(17-22(23)24(29)31-5-2)28-25(30)26(15-7-6-8-16-26)19-9-11-20(27)12-10-19/h9-14,17-18H,4-8,15-16H2,1-3H3,(H,28,30)/t18-/m0/s1.
What are the key properties of ethyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]benzoate?
ethyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]benzoate has a molecular weight of 458.00 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]benzoate is sourced from PubChem (CID 100746593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).