[[1-[9-ethyl-6-[(3-oxo-1-benzofuran-2-ylidene)methyl]carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate

C31H28N2O5 — CID 76562826

About [[1-[9-ethyl-6-[(3-oxo-1-benzofuran-2-ylidene)methyl]carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate

[[1-[9-ethyl-6-[(3-oxo-1-benzofuran-2-ylidene)methyl]carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate (PubChem CID 76562826) has the molecular formula C31H28N2O5 and a molecular weight of 508.57 g/mol. Its IUPAC name is [[1-[9-ethyl-6-[(3-oxo-1-benzofuran-2-ylidene)methyl]carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate.

Molecular Properties

• Compound Name: [[1-[9-ethyl-6-[(3-oxo-1-benzofuran-2-ylidene)methyl]carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate
• PubChem CID: 76562826
• Molecular Formula: C31H28N2O5
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.20
• IUPAC Name: [[1-[9-ethyl-6-[(3-oxo-1-benzofuran-2-ylidene)methyl]carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate
• SMILES: CCCCC(=NOC(C)=O)C(=O)c1ccc2c(c1)c1cc(C=C3Oc4ccccc4C3=O)ccc1n2CC
• InChI: InChI=1S/C31H28N2O5/c1-4-6-10-25(32-38-19(3)34)30(35)21-13-15-27-24(18-21)23-16-20(12-14-26(23)33(27)5-2)17-29-31(36)22-9-7-8-11-28(22)37-29/h7-9,11-18H,4-6,10H2,1-3H3
• InChIKey: IQDNRWKRRARHEH-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 86.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[1-[9-ethyl-6-[(3-oxo-1-benzofuran-2-ylidene)methyl]carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate?

The IUPAC name of [[1-[9-ethyl-6-[(3-oxo-1-benzofuran-2-ylidene)methyl]carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate (CID 76562826) is [[1-[9-ethyl-6-[(3-oxo-1-benzofuran-2-ylidene)methyl]carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate.

What is the SMILES notation for [[1-[9-ethyl-6-[(3-oxo-1-benzofuran-2-ylidene)methyl]carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate?

The canonical SMILES for [[1-[9-ethyl-6-[(3-oxo-1-benzofuran-2-ylidene)methyl]carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate is CCCCC(=NOC(C)=O)C(=O)c1ccc2c(c1)c1cc(C=C3Oc4ccccc4C3=O)ccc1n2CC.

What is the InChIKey of [[1-[9-ethyl-6-[(3-oxo-1-benzofuran-2-ylidene)methyl]carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate?

The InChIKey is IQDNRWKRRARHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O5/c1-4-6-10-25(32-38-19(3)34)30(35)21-13-15-27-24(18-21)23-16-20(12-14-26(23)33(27)5-2)17-29-31(36)22-9-7-8-11-28(22)37-29/h7-9,11-18H,4-6,10H2,1-3H3.

What are the key properties of [[1-[9-ethyl-6-[(3-oxo-1-benzofuran-2-ylidene)methyl]carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate?

[[1-[9-ethyl-6-[(3-oxo-1-benzofuran-2-ylidene)methyl]carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate has a molecular weight of 508.57 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-[9-ethyl-6-[(3-oxo-1-benzofuran-2-ylidene)methyl]carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate is sourced from PubChem (CID 76562826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).