[(E)-[3-cyclopentyl-1-(9,9-dipropylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate

C29H35NO3 — CID 122597189

About [(E)-[3-cyclopentyl-1-(9,9-dipropylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate

[(E)-[3-cyclopentyl-1-(9,9-dipropylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate (PubChem CID 122597189) has the molecular formula C29H35NO3 and a molecular weight of 445.60 g/mol. Its IUPAC name is [(E)-[3-cyclopentyl-1-(9,9-dipropylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate.

Molecular Properties

• Compound Name: [(E)-[3-cyclopentyl-1-(9,9-dipropylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate
• PubChem CID: 122597189
• Molecular Formula: C29H35NO3
• Molecular Weight: 445.60 g/mol
• Exact Mass: 445.26
• IUPAC Name: [(E)-[3-cyclopentyl-1-(9,9-dipropylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate
• SMILES: CCCC1(CCC)c2ccccc2-c2ccc(C(=O)/C(CC3CCCC3)=N/OC(C)=O)cc21
• InChI: InChI=1S/C29H35NO3/c1-4-16-29(17-5-2)25-13-9-8-12-23(25)24-15-14-22(19-26(24)29)28(32)27(30-33-20(3)31)18-21-10-6-7-11-21/h8-9,12-15,19,21H,4-7,10-11,16-18H2,1-3H3/b30-27+
• InChIKey: FKERAISLFMKJGS-KDJFERLWSA-N
• XLogP: 7.24
• TPSA: 55.73 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.60
LogP ≤ 5	7.24
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)-[3-cyclopentyl-1-(9,9-dipropylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate?

The IUPAC name of [(E)-[3-cyclopentyl-1-(9,9-dipropylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate (CID 122597189) is [(E)-[3-cyclopentyl-1-(9,9-dipropylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate.

What is the SMILES notation for [(E)-[3-cyclopentyl-1-(9,9-dipropylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate?

The canonical SMILES for [(E)-[3-cyclopentyl-1-(9,9-dipropylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate is CCCC1(CCC)c2ccccc2-c2ccc(C(=O)/C(CC3CCCC3)=N/OC(C)=O)cc21.

What is the InChIKey of [(E)-[3-cyclopentyl-1-(9,9-dipropylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate?

The InChIKey is FKERAISLFMKJGS-KDJFERLWSA-N. The full InChI is InChI=1S/C29H35NO3/c1-4-16-29(17-5-2)25-13-9-8-12-23(25)24-15-14-22(19-26(24)29)28(32)27(30-33-20(3)31)18-21-10-6-7-11-21/h8-9,12-15,19,21H,4-7,10-11,16-18H2,1-3H3/b30-27+.

What are the key properties of [(E)-[3-cyclopentyl-1-(9,9-dipropylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate?

[(E)-[3-cyclopentyl-1-(9,9-dipropylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate has a molecular weight of 445.60 g/mol, XLogP of 7.24, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[3-cyclopentyl-1-(9,9-dipropylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate is sourced from PubChem (CID 122597189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).