methyl (E)-3-[3-(cyclohexanecarbonylamino)phenyl]prop-2-enoate

C17H21NO3 — CID 10880703

IUPACmethyl (E)-3-[3-(cyclohexanecarbonylamino)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(NC(=O)C2CCCCC2)c1
InChIInChI=1S/C17H21NO3/c1-21-16(19)11-10-13-6-5-9-15(12-13)18-17(20)14-7-3-2-4-8-14/h5-6,9-12,14H,2-4,7-8H2,1H3,(H,18,20)/b11-10+
InChIKeyWZLJKELPYOPUKK-ZHACJKMWSA-N
MW287.36 g/mol
LogP3.39
Rot. Bonds4

About methyl (E)-3-[3-(cyclohexanecarbonylamino)phenyl]prop-2-enoate

methyl (E)-3-[3-(cyclohexanecarbonylamino)phenyl]prop-2-enoate (PubChem CID 10880703) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl (E)-3-[3-(cyclohexanecarbonylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-(cyclohexanecarbonylamino)phenyl]prop-2-enoate
PubChem CID10880703
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namemethyl (E)-3-[3-(cyclohexanecarbonylamino)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(NC(=O)C2CCCCC2)c1
InChIInChI=1S/C17H21NO3/c1-21-16(19)11-10-13-6-5-9-15(12-13)18-17(20)14-7-3-2-4-8-14/h5-6,9-12,14H,2-4,7-8H2,1H3,(H,18,20)/b11-10+
InChIKeyWZLJKELPYOPUKK-ZHACJKMWSA-N
XLogP3.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.39
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 methyl (E)-3-[3-(cyclohexanecarbonylamino)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-(cyclohexanecarbonylamino)phenyl]prop-2-enoate (CID 10880703) is methyl (E)-3-[3-(cyclohexanecarbonylamino)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-(cyclohexanecarbonylamino)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-(cyclohexanecarbonylamino)phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(NC(=O)C2CCCCC2)c1.
What is the InChIKey of methyl (E)-3-[3-(cyclohexanecarbonylamino)phenyl]prop-2-enoate?
The InChIKey is WZLJKELPYOPUKK-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H21NO3/c1-21-16(19)11-10-13-6-5-9-15(12-13)18-17(20)14-7-3-2-4-8-14/h5-6,9-12,14H,2-4,7-8H2,1H3,(H,18,20)/b11-10+.
What are the key properties of methyl (E)-3-[3-(cyclohexanecarbonylamino)phenyl]prop-2-enoate?
methyl (E)-3-[3-(cyclohexanecarbonylamino)phenyl]prop-2-enoate has a molecular weight of 287.36 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-(cyclohexanecarbonylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 10880703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).