N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide

C29H27ClN2O5 — CID 126194179

About N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide

N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide (PubChem CID 126194179) has the molecular formula C29H27ClN2O5 and a molecular weight of 519.00 g/mol. Its IUPAC name is N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
• PubChem CID: 126194179
• Molecular Formula: C29H27ClN2O5
• Molecular Weight: 519.00 g/mol
• Exact Mass: 518.16
• IUPAC Name: N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
• SMILES: C=CCc1cc(/C=N/NC(=O)c2cc3cc(OCC)ccc3o2)cc(OC)c1OCc1ccccc1Cl
• InChI: InChI=1S/C29H27ClN2O5/c1-4-8-20-13-19(14-26(34-3)28(20)36-18-21-9-6-7-10-24(21)30)17-31-32-29(33)27-16-22-15-23(35-5-2)11-12-25(22)37-27/h4,6-7,9-17H,1,5,8,18H2,2-3H3,(H,32,33)/b31-17+
• InChIKey: VUJGQIIJNUNXDP-KBVAKVRCSA-N
• XLogP: 6.56
• TPSA: 82.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.00
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?

The IUPAC name of N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide (CID 126194179) is N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide is C=CCc1cc(/C=N/NC(=O)c2cc3cc(OCC)ccc3o2)cc(OC)c1OCc1ccccc1Cl.

What is the InChIKey of N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?

The InChIKey is VUJGQIIJNUNXDP-KBVAKVRCSA-N. The full InChI is InChI=1S/C29H27ClN2O5/c1-4-8-20-13-19(14-26(34-3)28(20)36-18-21-9-6-7-10-24(21)30)17-31-32-29(33)27-16-22-15-23(35-5-2)11-12-25(22)37-27/h4,6-7,9-17H,1,5,8,18H2,2-3H3,(H,32,33)/b31-17+.

What are the key properties of N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?

N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide has a molecular weight of 519.00 g/mol, XLogP of 6.56, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126194179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).