About prop-2-enyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate
prop-2-enyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate (PubChem CID 54391544) has the molecular formula C27H28ClFN2O4
and a molecular weight of 498.98 g/mol. Its IUPAC name is prop-2-enyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate.
Molecular Properties
| Compound Name | prop-2-enyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate |
|---|
| PubChem CID | 54391544 |
|---|
| Molecular Formula | C27H28ClFN2O4 |
|---|
| Molecular Weight | 498.98 g/mol |
|---|
| Exact Mass | 498.17 |
|---|
| IUPAC Name | prop-2-enyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate |
|---|
| SMILES | C=CCOC(=O)C1=C(C(=O)N(Cc2cnccc2C)c2cc(OCC=C)c(Cl)cc2F)CCCC1 |
|---|
| InChI | InChI=1S/C27H28ClFN2O4/c1-4-12-34-25-15-24(23(29)14-22(25)28)31(17-19-16-30-11-10-18(19)3)26(32)20-8-6-7-9-21(20)27(33)35-13-5-2/h4-5,10-11,14-16H,1-2,6-9,12-13,17H2,3H3 |
|---|
| InChIKey | VGZOXJVLVQZYHI-UHFFFAOYSA-N |
|---|
| XLogP | 5.88 |
|---|
| TPSA | 68.73 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 498.98 |
| LogP ≤ 5 | 5.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Analyze prop-2-enyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of prop-2-enyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of prop-2-enyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate (CID 54391544) is prop-2-enyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for prop-2-enyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for prop-2-enyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate is C=CCOC(=O)C1=C(C(=O)N(Cc2cnccc2C)c2cc(OCC=C)c(Cl)cc2F)CCCC1.
What is the InChIKey of prop-2-enyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
The InChIKey is VGZOXJVLVQZYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN2O4/c1-4-12-34-25-15-24(23(29)14-22(25)28)31(17-19-16-30-11-10-18(19)3)26(32)20-8-6-7-9-21(20)27(33)35-13-5-2/h4-5,10-11,14-16H,1-2,6-9,12-13,17H2,3H3.
What are the key properties of prop-2-enyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
prop-2-enyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate has a molecular weight of 498.98 g/mol, XLogP of 5.88, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 54391544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).