cyclohexyl 4-[2-(4-tert-butylphenoxy)propanoylamino]benzoate

C26H33NO4 — CID 19203455

IUPACcyclohexyl 4-[2-(4-tert-butylphenoxy)propanoylamino]benzoate
SMILESCC(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1
InChIInChI=1S/C26H33NO4/c1-18(30-23-16-12-20(13-17-23)26(2,3)4)24(28)27-21-14-10-19(11-15-21)25(29)31-22-8-6-5-7-9-22/h10-18,22H,5-9H2,1-4H3,(H,27,28)
InChIKeyKOLTUVFNFVFVTL-UHFFFAOYSA-N
MW423.55 g/mol
LogP5.88
Rot. Bonds6

About cyclohexyl 4-[2-(4-tert-butylphenoxy)propanoylamino]benzoate

cyclohexyl 4-[2-(4-tert-butylphenoxy)propanoylamino]benzoate (PubChem CID 19203455) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is cyclohexyl 4-[2-(4-tert-butylphenoxy)propanoylamino]benzoate.

Molecular Properties

Compound Namecyclohexyl 4-[2-(4-tert-butylphenoxy)propanoylamino]benzoate
PubChem CID19203455
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Namecyclohexyl 4-[2-(4-tert-butylphenoxy)propanoylamino]benzoate
SMILESCC(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1
InChIInChI=1S/C26H33NO4/c1-18(30-23-16-12-20(13-17-23)26(2,3)4)24(28)27-21-14-10-19(11-15-21)25(29)31-22-8-6-5-7-9-22/h10-18,22H,5-9H2,1-4H3,(H,27,28)
InChIKeyKOLTUVFNFVFVTL-UHFFFAOYSA-N
XLogP5.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclohexyl 4-[2-(4-phenylphenoxy)propanoylamino]benzoate
CID 19191526
propan-2-yl 4-[2-(4-tert-butylphenoxy)propanoylamino]benzoate
CID 19203456
4-[2-(4-tert-butylphenoxy)propanoylamino]-N-methylbenzamide
CID 43888226
2-(4-tert-butylphenoxy)-N-(4-fluorophenyl)propanamide
CID 2938601
cyclododecyl 4-acetamidobenzoate
CID 3973983
cyclohexyl 4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoate
CID 17128785
(2S)-2-(4-tert-butylphenoxy)-N-(4-ethylphenyl)propanamide
CID 7703328
2-(4-tert-butylphenoxy)-N-cycloheptylpropanamide
CID 19203440
cyclohexyl (2S)-2-[4-[(4-fluorophenyl)carbamoyl]phenoxy]propanoate
CID 7695414
cyclohexyl (2R)-2-[4-[(4-fluorophenyl)carbamoyl]phenoxy]propanoate
CID 7695417
(2R)-2-(4-tert-butylphenoxy)-N-(4-prop-2-enoxyphenyl)propanamide
CID 26075067
methyl 4-[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]oxybenzoate
CID 7965103

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-[2-(4-tert-butylphenoxy)propanoylamino]benzoate?
The IUPAC name of cyclohexyl 4-[2-(4-tert-butylphenoxy)propanoylamino]benzoate (CID 19203455) is cyclohexyl 4-[2-(4-tert-butylphenoxy)propanoylamino]benzoate.
What is the SMILES notation for cyclohexyl 4-[2-(4-tert-butylphenoxy)propanoylamino]benzoate?
The canonical SMILES for cyclohexyl 4-[2-(4-tert-butylphenoxy)propanoylamino]benzoate is CC(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1.
What is the InChIKey of cyclohexyl 4-[2-(4-tert-butylphenoxy)propanoylamino]benzoate?
The InChIKey is KOLTUVFNFVFVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO4/c1-18(30-23-16-12-20(13-17-23)26(2,3)4)24(28)27-21-14-10-19(11-15-21)25(29)31-22-8-6-5-7-9-22/h10-18,22H,5-9H2,1-4H3,(H,27,28).
What are the key properties of cyclohexyl 4-[2-(4-tert-butylphenoxy)propanoylamino]benzoate?
cyclohexyl 4-[2-(4-tert-butylphenoxy)propanoylamino]benzoate has a molecular weight of 423.55 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-[2-(4-tert-butylphenoxy)propanoylamino]benzoate is sourced from PubChem (CID 19203455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).