cyclohexylmethyl 2-acetamido-3-phenylprop-2-enoate

C18H23NO3 — CID 7229393

IUPACcyclohexylmethyl 2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)NC(=Cc1ccccc1)C(=O)OCC1CCCCC1
InChIInChI=1S/C18H23NO3/c1-14(20)19-17(12-15-8-4-2-5-9-15)18(21)22-13-16-10-6-3-7-11-16/h2,4-5,8-9,12,16H,3,6-7,10-11,13H2,1H3,(H,19,20)
InChIKeyHBPLSFXTOIQPHD-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.29
Rot. Bonds5

About cyclohexylmethyl 2-acetamido-3-phenylprop-2-enoate

cyclohexylmethyl 2-acetamido-3-phenylprop-2-enoate (PubChem CID 7229393) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is cyclohexylmethyl 2-acetamido-3-phenylprop-2-enoate.

Molecular Properties

Compound Namecyclohexylmethyl 2-acetamido-3-phenylprop-2-enoate
PubChem CID7229393
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Namecyclohexylmethyl 2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)NC(=Cc1ccccc1)C(=O)OCC1CCCCC1
InChIInChI=1S/C18H23NO3/c1-14(20)19-17(12-15-8-4-2-5-9-15)18(21)22-13-16-10-6-3-7-11-16/h2,4-5,8-9,12,16H,3,6-7,10-11,13H2,1H3,(H,19,20)
InChIKeyHBPLSFXTOIQPHD-UHFFFAOYSA-N
XLogP3.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 2-acetamido-3-phenylprop-2-enoate?
The IUPAC name of cyclohexylmethyl 2-acetamido-3-phenylprop-2-enoate (CID 7229393) is cyclohexylmethyl 2-acetamido-3-phenylprop-2-enoate.
What is the SMILES notation for cyclohexylmethyl 2-acetamido-3-phenylprop-2-enoate?
The canonical SMILES for cyclohexylmethyl 2-acetamido-3-phenylprop-2-enoate is CC(=O)NC(=Cc1ccccc1)C(=O)OCC1CCCCC1.
What is the InChIKey of cyclohexylmethyl 2-acetamido-3-phenylprop-2-enoate?
The InChIKey is HBPLSFXTOIQPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-14(20)19-17(12-15-8-4-2-5-9-15)18(21)22-13-16-10-6-3-7-11-16/h2,4-5,8-9,12,16H,3,6-7,10-11,13H2,1H3,(H,19,20).
What are the key properties of cyclohexylmethyl 2-acetamido-3-phenylprop-2-enoate?
cyclohexylmethyl 2-acetamido-3-phenylprop-2-enoate has a molecular weight of 301.39 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 2-acetamido-3-phenylprop-2-enoate is sourced from PubChem (CID 7229393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).