[(E)-[1-(2-methylphenyl)-2-[7-(naphthalene-1-carbonyl)-9,9-dipropylfluoren-2-yl]-2-oxoethylidene]amino] acetate

C41H37NO4 — CID 122597198

About [(E)-[1-(2-methylphenyl)-2-[7-(naphthalene-1-carbonyl)-9,9-dipropylfluoren-2-yl]-2-oxoethylidene]amino] acetate

[(E)-[1-(2-methylphenyl)-2-[7-(naphthalene-1-carbonyl)-9,9-dipropylfluoren-2-yl]-2-oxoethylidene]amino] acetate (PubChem CID 122597198) has the molecular formula C41H37NO4 and a molecular weight of 607.75 g/mol. Its IUPAC name is [(E)-[1-(2-methylphenyl)-2-[7-(naphthalene-1-carbonyl)-9,9-dipropylfluoren-2-yl]-2-oxoethylidene]amino] acetate.

Molecular Properties

• Compound Name: [(E)-[1-(2-methylphenyl)-2-[7-(naphthalene-1-carbonyl)-9,9-dipropylfluoren-2-yl]-2-oxoethylidene]amino] acetate
• PubChem CID: 122597198
• Molecular Formula: C41H37NO4
• Molecular Weight: 607.75 g/mol
• Exact Mass: 607.27
• IUPAC Name: [(E)-[1-(2-methylphenyl)-2-[7-(naphthalene-1-carbonyl)-9,9-dipropylfluoren-2-yl]-2-oxoethylidene]amino] acetate
• SMILES: CCCC1(CCC)c2cc(C(=O)/C(=N/OC(C)=O)c3ccccc3C)ccc2-c2ccc(C(=O)c3cccc4ccccc34)cc21
• InChI: InChI=1S/C41H37NO4/c1-5-22-41(23-6-2)36-24-29(39(44)35-17-11-14-28-13-8-10-16-32(28)35)18-20-33(36)34-21-19-30(25-37(34)41)40(45)38(42-46-27(4)43)31-15-9-7-12-26(31)3/h7-21,24-25H,5-6,22-23H2,1-4H3/b42-38+
• InChIKey: BMWGUECCVVKTAS-WUHPQKATSA-N
• XLogP: 9.40
• TPSA: 72.80 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.75
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(2-methylphenyl)-2-[7-(naphthalene-1-carbonyl)-9,9-dipropylfluoren-2-yl]-2-oxoethylidene]amino] acetate?

The IUPAC name of [(E)-[1-(2-methylphenyl)-2-[7-(naphthalene-1-carbonyl)-9,9-dipropylfluoren-2-yl]-2-oxoethylidene]amino] acetate (CID 122597198) is [(E)-[1-(2-methylphenyl)-2-[7-(naphthalene-1-carbonyl)-9,9-dipropylfluoren-2-yl]-2-oxoethylidene]amino] acetate.

What is the SMILES notation for [(E)-[1-(2-methylphenyl)-2-[7-(naphthalene-1-carbonyl)-9,9-dipropylfluoren-2-yl]-2-oxoethylidene]amino] acetate?

The canonical SMILES for [(E)-[1-(2-methylphenyl)-2-[7-(naphthalene-1-carbonyl)-9,9-dipropylfluoren-2-yl]-2-oxoethylidene]amino] acetate is CCCC1(CCC)c2cc(C(=O)/C(=N/OC(C)=O)c3ccccc3C)ccc2-c2ccc(C(=O)c3cccc4ccccc34)cc21.

What is the InChIKey of [(E)-[1-(2-methylphenyl)-2-[7-(naphthalene-1-carbonyl)-9,9-dipropylfluoren-2-yl]-2-oxoethylidene]amino] acetate?

The InChIKey is BMWGUECCVVKTAS-WUHPQKATSA-N. The full InChI is InChI=1S/C41H37NO4/c1-5-22-41(23-6-2)36-24-29(39(44)35-17-11-14-28-13-8-10-16-32(28)35)18-20-33(36)34-21-19-30(25-37(34)41)40(45)38(42-46-27(4)43)31-15-9-7-12-26(31)3/h7-21,24-25H,5-6,22-23H2,1-4H3/b42-38+.

What are the key properties of [(E)-[1-(2-methylphenyl)-2-[7-(naphthalene-1-carbonyl)-9,9-dipropylfluoren-2-yl]-2-oxoethylidene]amino] acetate?

[(E)-[1-(2-methylphenyl)-2-[7-(naphthalene-1-carbonyl)-9,9-dipropylfluoren-2-yl]-2-oxoethylidene]amino] acetate has a molecular weight of 607.75 g/mol, XLogP of 9.40, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[1-(2-methylphenyl)-2-[7-(naphthalene-1-carbonyl)-9,9-dipropylfluoren-2-yl]-2-oxoethylidene]amino] acetate is sourced from PubChem (CID 122597198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).