cyclohexyl 4-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate

C27H35NO4 — CID 19237132

IUPACcyclohexyl 4-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
SMILESCc1cc(OCCCC(=O)Nc2ccc(C(=O)OC3CCCCC3)cc2)ccc1C(C)C
InChIInChI=1S/C27H35NO4/c1-19(2)25-16-15-24(18-20(25)3)31-17-7-10-26(29)28-22-13-11-21(12-14-22)27(30)32-23-8-5-4-6-9-23/h11-16,18-19,23H,4-10,17H2,1-3H3,(H,28,29)
InChIKeyYYZHYMXNXZYKIU-UHFFFAOYSA-N
MW437.58 g/mol
LogP6.41
Rot. Bonds9

About cyclohexyl 4-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate

cyclohexyl 4-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate (PubChem CID 19237132) has the molecular formula C27H35NO4 and a molecular weight of 437.58 g/mol. Its IUPAC name is cyclohexyl 4-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate.

Molecular Properties

Compound Namecyclohexyl 4-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
PubChem CID19237132
Molecular FormulaC27H35NO4
Molecular Weight437.58 g/mol
Exact Mass437.26
IUPAC Namecyclohexyl 4-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
SMILESCc1cc(OCCCC(=O)Nc2ccc(C(=O)OC3CCCCC3)cc2)ccc1C(C)C
InChIInChI=1S/C27H35NO4/c1-19(2)25-16-15-24(18-20(25)3)31-17-7-10-26(29)28-22-13-11-21(12-14-22)27(30)32-23-8-5-4-6-9-23/h11-16,18-19,23H,4-10,17H2,1-3H3,(H,28,29)
InChIKeyYYZHYMXNXZYKIU-UHFFFAOYSA-N
XLogP6.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-4-(3-methyl-4-propan-2-ylphenoxy)butanamide
CID 2072293
4-(3-methyl-4-propan-2-ylphenoxy)-N-(4-phenylmethoxyphenyl)butanamide
CID 2072259
cyclohexyl 4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 2788654
methyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
CID 2072267
cyclohexyl 4-(3-methylbutanoylamino)benzoate
CID 17128664
4-(3-methyl-4-propan-2-ylphenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
CID 2072355
hexyl 4-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 19172754
propyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
CID 2072273
butyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
CID 19237131
cyclohexyl 4-[(4-propoxybenzoyl)amino]benzoate
CID 17128650
cyclohexyl 4-[[2-(4-methoxyphenoxy)acetyl]amino]benzoate
CID 17128736
N-(2,4-dimethylphenyl)-4-(3-methyl-4-propan-2-ylphenoxy)butanamide
CID 2072237

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate?
The IUPAC name of cyclohexyl 4-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate (CID 19237132) is cyclohexyl 4-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate.
What is the SMILES notation for cyclohexyl 4-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate?
The canonical SMILES for cyclohexyl 4-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate is Cc1cc(OCCCC(=O)Nc2ccc(C(=O)OC3CCCCC3)cc2)ccc1C(C)C.
What is the InChIKey of cyclohexyl 4-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate?
The InChIKey is YYZHYMXNXZYKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO4/c1-19(2)25-16-15-24(18-20(25)3)31-17-7-10-26(29)28-22-13-11-21(12-14-22)27(30)32-23-8-5-4-6-9-23/h11-16,18-19,23H,4-10,17H2,1-3H3,(H,28,29).
What are the key properties of cyclohexyl 4-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate?
cyclohexyl 4-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate has a molecular weight of 437.58 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate is sourced from PubChem (CID 19237132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).