tert-butyl 2-benzamido-4-[(E)-2-cyclohexylethenyl]benzoate

C26H31NO3 — CID 140539352

IUPACtert-butyl 2-benzamido-4-[(E)-2-cyclohexylethenyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(/C=C/C2CCCCC2)cc1NC(=O)c1ccccc1
InChIInChI=1S/C26H31NO3/c1-26(2,3)30-25(29)22-17-16-20(15-14-19-10-6-4-7-11-19)18-23(22)27-24(28)21-12-8-5-9-13-21/h5,8-9,12-19H,4,6-7,10-11H2,1-3H3,(H,27,28)/b15-14+
InChIKeyMNHPBKUVCNQBDM-CCEZHUSRSA-N
MW405.54 g/mol
LogP6.49
Rot. Bonds5

About tert-butyl 2-benzamido-4-[(E)-2-cyclohexylethenyl]benzoate

tert-butyl 2-benzamido-4-[(E)-2-cyclohexylethenyl]benzoate (PubChem CID 140539352) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is tert-butyl 2-benzamido-4-[(E)-2-cyclohexylethenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-benzamido-4-[(E)-2-cyclohexylethenyl]benzoate
PubChem CID140539352
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Nametert-butyl 2-benzamido-4-[(E)-2-cyclohexylethenyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(/C=C/C2CCCCC2)cc1NC(=O)c1ccccc1
InChIInChI=1S/C26H31NO3/c1-26(2,3)30-25(29)22-17-16-20(15-14-19-10-6-4-7-11-19)18-23(22)27-24(28)21-12-8-5-9-13-21/h5,8-9,12-19H,4,6-7,10-11H2,1-3H3,(H,27,28)/b15-14+
InChIKeyMNHPBKUVCNQBDM-CCEZHUSRSA-N
XLogP6.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-benzamido-4-[2-(2-oxo-1,3-dihydroindol-6-yl)ethenyl]benzoate
CID 67343578
tert-butyl 2-benzamido-4-[(E)-2-(2-hydroxyphenyl)ethenyl]benzenecarboperoxoate
CID 174534950
tert-butyl 2-[(4-fluorobenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate
CID 67342390
tert-butyl 2-[(5-cyclohexyl-2-hydroxybenzoyl)amino]-4-phenylbenzoate
CID 58508599
tert-butyl 2-benzamido-4-(1-benzofuran-5-yloxy)benzoate
CID 91609775
tert-butyl 2-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4-phenoxybenzoate
CID 91219214
2-benzamido-4-[(E)-2-(3,5-dichlorophenyl)ethenyl]benzoic acid
CID 69093707
tert-butyl 2-[(2,3-dimethylbenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate
CID 67344207
4-[(E)-2-(2-methoxyphenyl)ethenyl]-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 175252681
tert-butyl 2-[(2-hydroxy-4-piperidin-1-ylbenzoyl)amino]-4-phenylbenzoate
CID 58508424
tert-butyl 4-phenoxy-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate
CID 67343078
4-(2-phenylethenyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 175255475

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzamido-4-[(E)-2-cyclohexylethenyl]benzoate?
The IUPAC name of tert-butyl 2-benzamido-4-[(E)-2-cyclohexylethenyl]benzoate (CID 140539352) is tert-butyl 2-benzamido-4-[(E)-2-cyclohexylethenyl]benzoate.
What is the SMILES notation for tert-butyl 2-benzamido-4-[(E)-2-cyclohexylethenyl]benzoate?
The canonical SMILES for tert-butyl 2-benzamido-4-[(E)-2-cyclohexylethenyl]benzoate is CC(C)(C)OC(=O)c1ccc(/C=C/C2CCCCC2)cc1NC(=O)c1ccccc1.
What is the InChIKey of tert-butyl 2-benzamido-4-[(E)-2-cyclohexylethenyl]benzoate?
The InChIKey is MNHPBKUVCNQBDM-CCEZHUSRSA-N. The full InChI is InChI=1S/C26H31NO3/c1-26(2,3)30-25(29)22-17-16-20(15-14-19-10-6-4-7-11-19)18-23(22)27-24(28)21-12-8-5-9-13-21/h5,8-9,12-19H,4,6-7,10-11H2,1-3H3,(H,27,28)/b15-14+.
What are the key properties of tert-butyl 2-benzamido-4-[(E)-2-cyclohexylethenyl]benzoate?
tert-butyl 2-benzamido-4-[(E)-2-cyclohexylethenyl]benzoate has a molecular weight of 405.54 g/mol, XLogP of 6.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzamido-4-[(E)-2-cyclohexylethenyl]benzoate is sourced from PubChem (CID 140539352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).