2-[2-[[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-phenylpyran-4-ylidene]-1,3-diphenylpropane-1,3-dione

C41H35NO4 — CID 72594718

About 2-[2-[[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-phenylpyran-4-ylidene]-1,3-diphenylpropane-1,3-dione

2-[2-[[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-phenylpyran-4-ylidene]-1,3-diphenylpropane-1,3-dione (PubChem CID 72594718) has the molecular formula C41H35NO4 and a molecular weight of 605.73 g/mol. Its IUPAC name is 2-[2-[[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-phenylpyran-4-ylidene]-1,3-diphenylpropane-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-phenylpyran-4-ylidene]-1,3-diphenylpropane-1,3-dione
• PubChem CID: 72594718
• Molecular Formula: C41H35NO4
• Molecular Weight: 605.73 g/mol
• Exact Mass: 605.26
• IUPAC Name: 2-[2-[[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-phenylpyran-4-ylidene]-1,3-diphenylpropane-1,3-dione
• SMILES: CCN(CC)c1ccc2c(c1)OC(=CC1=CC(=C(C(=O)c3ccccc3)C(=O)c3ccccc3)C=C(c3ccccc3)O1)C=C2C
• InChI: InChI=1S/C41H35NO4/c1-4-42(5-2)33-21-22-36-28(3)23-34(46-38(36)26-33)27-35-24-32(25-37(45-35)29-15-9-6-10-16-29)39(40(43)30-17-11-7-12-18-30)41(44)31-19-13-8-14-20-31/h6-27H,4-5H2,1-3H3
• InChIKey: NEUISMOYULQDAB-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.73
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-phenylpyran-4-ylidene]-1,3-diphenylpropane-1,3-dione?

The IUPAC name of 2-[2-[[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-phenylpyran-4-ylidene]-1,3-diphenylpropane-1,3-dione (CID 72594718) is 2-[2-[[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-phenylpyran-4-ylidene]-1,3-diphenylpropane-1,3-dione.

What is the SMILES notation for 2-[2-[[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-phenylpyran-4-ylidene]-1,3-diphenylpropane-1,3-dione?

The canonical SMILES for 2-[2-[[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-phenylpyran-4-ylidene]-1,3-diphenylpropane-1,3-dione is CCN(CC)c1ccc2c(c1)OC(=CC1=CC(=C(C(=O)c3ccccc3)C(=O)c3ccccc3)C=C(c3ccccc3)O1)C=C2C.

What is the InChIKey of 2-[2-[[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-phenylpyran-4-ylidene]-1,3-diphenylpropane-1,3-dione?

The InChIKey is NEUISMOYULQDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35NO4/c1-4-42(5-2)33-21-22-36-28(3)23-34(46-38(36)26-33)27-35-24-32(25-37(45-35)29-15-9-6-10-16-29)39(40(43)30-17-11-7-12-18-30)41(44)31-19-13-8-14-20-31/h6-27H,4-5H2,1-3H3.

What are the key properties of 2-[2-[[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-phenylpyran-4-ylidene]-1,3-diphenylpropane-1,3-dione?

2-[2-[[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-phenylpyran-4-ylidene]-1,3-diphenylpropane-1,3-dione has a molecular weight of 605.73 g/mol, XLogP of 9.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-phenylpyran-4-ylidene]-1,3-diphenylpropane-1,3-dione is sourced from PubChem (CID 72594718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).