[(E)-[1-[9,9-bis(2-phenylethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate

C41H37NO3 — CID 134453811

About [(E)-[1-[9,9-bis(2-phenylethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate

[(E)-[1-[9,9-bis(2-phenylethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate (PubChem CID 134453811) has the molecular formula C41H37NO3 and a molecular weight of 591.75 g/mol. Its IUPAC name is [(E)-[1-[9,9-bis(2-phenylethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate.

Molecular Properties

• Compound Name: [(E)-[1-[9,9-bis(2-phenylethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate
• PubChem CID: 134453811
• Molecular Formula: C41H37NO3
• Molecular Weight: 591.75 g/mol
• Exact Mass: 591.28
• IUPAC Name: [(E)-[1-[9,9-bis(2-phenylethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate
• SMILES: CC(=O)O/N=C(\Cc1cccc(C)c1)C(=O)c1ccc2c(c1)C(CCc1ccccc1)(CCc1ccccc1)c1ccccc1-2
• InChI: InChI=1S/C41H37NO3/c1-29-12-11-17-33(26-29)27-39(42-45-30(2)43)40(44)34-20-21-36-35-18-9-10-19-37(35)41(38(36)28-34,24-22-31-13-5-3-6-14-31)25-23-32-15-7-4-8-16-32/h3-21,26,28H,22-25,27H2,1-2H3/b42-39+
• InChIKey: UUTLXNPQUCRXQN-VJSBBTEDSA-N
• XLogP: 8.87
• TPSA: 55.73 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.75
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_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 [(E)-[1-[9,9-bis(2-phenylethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate?

The IUPAC name of [(E)-[1-[9,9-bis(2-phenylethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate (CID 134453811) is [(E)-[1-[9,9-bis(2-phenylethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate.

What is the SMILES notation for [(E)-[1-[9,9-bis(2-phenylethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate?

The canonical SMILES for [(E)-[1-[9,9-bis(2-phenylethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate is CC(=O)O/N=C(\Cc1cccc(C)c1)C(=O)c1ccc2c(c1)C(CCc1ccccc1)(CCc1ccccc1)c1ccccc1-2.

What is the InChIKey of [(E)-[1-[9,9-bis(2-phenylethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate?

The InChIKey is UUTLXNPQUCRXQN-VJSBBTEDSA-N. The full InChI is InChI=1S/C41H37NO3/c1-29-12-11-17-33(26-29)27-39(42-45-30(2)43)40(44)34-20-21-36-35-18-9-10-19-37(35)41(38(36)28-34,24-22-31-13-5-3-6-14-31)25-23-32-15-7-4-8-16-32/h3-21,26,28H,22-25,27H2,1-2H3/b42-39+.

What are the key properties of [(E)-[1-[9,9-bis(2-phenylethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate?

[(E)-[1-[9,9-bis(2-phenylethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate has a molecular weight of 591.75 g/mol, XLogP of 8.87, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[1-[9,9-bis(2-phenylethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate is sourced from PubChem (CID 134453811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).