[3-[2-(1-ethylcyclopentyl)oxy-2-oxoethyl]-9H-fluoren-9-yl] 2-methylprop-2-enoate

C26H28O4 — CID 130411134

IUPAC[3-[2-(1-ethylcyclopentyl)oxy-2-oxoethyl]-9H-fluoren-9-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1c2ccccc2-c2cc(CC(=O)OC3(CC)CCCC3)ccc21
InChIInChI=1S/C26H28O4/c1-4-26(13-7-8-14-26)30-23(27)16-18-11-12-21-22(15-18)19-9-5-6-10-20(19)24(21)29-25(28)17(2)3/h5-6,9-12,15,24H,2,4,7-8,13-14,16H2,1,3H3
InChIKeyKHGUTYGATCUMAC-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.68
Rot. Bonds6

About [3-[2-(1-ethylcyclopentyl)oxy-2-oxoethyl]-9H-fluoren-9-yl] 2-methylprop-2-enoate

[3-[2-(1-ethylcyclopentyl)oxy-2-oxoethyl]-9H-fluoren-9-yl] 2-methylprop-2-enoate (PubChem CID 130411134) has the molecular formula C26H28O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is [3-[2-(1-ethylcyclopentyl)oxy-2-oxoethyl]-9H-fluoren-9-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[2-(1-ethylcyclopentyl)oxy-2-oxoethyl]-9H-fluoren-9-yl] 2-methylprop-2-enoate
PubChem CID130411134
Molecular FormulaC26H28O4
Molecular Weight404.51 g/mol
Exact Mass404.20
IUPAC Name[3-[2-(1-ethylcyclopentyl)oxy-2-oxoethyl]-9H-fluoren-9-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1c2ccccc2-c2cc(CC(=O)OC3(CC)CCCC3)ccc21
InChIInChI=1S/C26H28O4/c1-4-26(13-7-8-14-26)30-23(27)16-18-11-12-21-22(15-18)19-9-5-6-10-20(19)24(21)29-25(28)17(2)3/h5-6,9-12,15,24H,2,4,7-8,13-14,16H2,1,3H3
InChIKeyKHGUTYGATCUMAC-UHFFFAOYSA-N
XLogP5.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(1-ethylcyclopentyl)oxy-2-oxoethyl]-9H-fluoren-9-yl] 2-methylprop-2-enoate?
The IUPAC name of [3-[2-(1-ethylcyclopentyl)oxy-2-oxoethyl]-9H-fluoren-9-yl] 2-methylprop-2-enoate (CID 130411134) is [3-[2-(1-ethylcyclopentyl)oxy-2-oxoethyl]-9H-fluoren-9-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[2-(1-ethylcyclopentyl)oxy-2-oxoethyl]-9H-fluoren-9-yl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[2-(1-ethylcyclopentyl)oxy-2-oxoethyl]-9H-fluoren-9-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1c2ccccc2-c2cc(CC(=O)OC3(CC)CCCC3)ccc21.
What is the InChIKey of [3-[2-(1-ethylcyclopentyl)oxy-2-oxoethyl]-9H-fluoren-9-yl] 2-methylprop-2-enoate?
The InChIKey is KHGUTYGATCUMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O4/c1-4-26(13-7-8-14-26)30-23(27)16-18-11-12-21-22(15-18)19-9-5-6-10-20(19)24(21)29-25(28)17(2)3/h5-6,9-12,15,24H,2,4,7-8,13-14,16H2,1,3H3.
What are the key properties of [3-[2-(1-ethylcyclopentyl)oxy-2-oxoethyl]-9H-fluoren-9-yl] 2-methylprop-2-enoate?
[3-[2-(1-ethylcyclopentyl)oxy-2-oxoethyl]-9H-fluoren-9-yl] 2-methylprop-2-enoate has a molecular weight of 404.51 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(1-ethylcyclopentyl)oxy-2-oxoethyl]-9H-fluoren-9-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 130411134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).