About (3-oxobenzo[f]chromen-1-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
(3-oxobenzo[f]chromen-1-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate (PubChem CID 55737481) has the molecular formula C29H21NO5
and a molecular weight of 463.49 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate.
Molecular Properties
| Compound Name | (3-oxobenzo[f]chromen-1-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate |
|---|
| PubChem CID | 55737481 |
|---|
| Molecular Formula | C29H21NO5 |
|---|
| Molecular Weight | 463.49 g/mol |
|---|
| Exact Mass | 463.14 |
|---|
| IUPAC Name | (3-oxobenzo[f]chromen-1-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate |
|---|
| SMILES | O=C(C=Cc1ccc(OCc2ccccn2)cc1)OCc1cc(=O)oc2ccc3ccccc3c12 |
|---|
| InChI | InChI=1S/C29H21NO5/c31-27(15-10-20-8-12-24(13-9-20)33-19-23-6-3-4-16-30-23)34-18-22-17-28(32)35-26-14-11-21-5-1-2-7-25(21)29(22)26/h1-17H,18-19H2 |
|---|
| InChIKey | UCFPVPSJWUCMQR-UHFFFAOYSA-N |
|---|
| XLogP | 5.68 |
|---|
| TPSA | 78.63 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 463.49 |
| LogP ≤ 5 | 5.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
|---|
Analyze (3-oxobenzo[f]chromen-1-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate 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 (3-oxobenzo[f]chromen-1-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate (CID 55737481) is (3-oxobenzo[f]chromen-1-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate is O=C(C=Cc1ccc(OCc2ccccn2)cc1)OCc1cc(=O)oc2ccc3ccccc3c12.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
The InChIKey is UCFPVPSJWUCMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21NO5/c31-27(15-10-20-8-12-24(13-9-20)33-19-23-6-3-4-16-30-23)34-18-22-17-28(32)35-26-14-11-21-5-1-2-7-25(21)29(22)26/h1-17H,18-19H2.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
(3-oxobenzo[f]chromen-1-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate has a molecular weight of 463.49 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 55737481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).