1-(2-methylprop-2-enoyloxy)ethyl 1,2-dicyano-9-methylidenefluorene-4-carboxylate

C23H16N2O4 — CID 70236437

IUPAC1-(2-methylprop-2-enoyloxy)ethyl 1,2-dicyano-9-methylidenefluorene-4-carboxylate
SMILESC=C(C)C(=O)OC(C)OC(=O)c1cc(C#N)c(C#N)c2c1-c1ccccc1C2=C
InChIInChI=1S/C23H16N2O4/c1-12(2)22(26)28-14(4)29-23(27)18-9-15(10-24)19(11-25)20-13(3)16-7-5-6-8-17(16)21(18)20/h5-9,14H,1,3H2,2,4H3
InChIKeyXGPRVBSVUYUCHL-UHFFFAOYSA-N
MW384.39 g/mol
LogP4.09
Rot. Bonds4

About 1-(2-methylprop-2-enoyloxy)ethyl 1,2-dicyano-9-methylidenefluorene-4-carboxylate

1-(2-methylprop-2-enoyloxy)ethyl 1,2-dicyano-9-methylidenefluorene-4-carboxylate (PubChem CID 70236437) has the molecular formula C23H16N2O4 and a molecular weight of 384.39 g/mol. Its IUPAC name is 1-(2-methylprop-2-enoyloxy)ethyl 1,2-dicyano-9-methylidenefluorene-4-carboxylate.

Molecular Properties

Compound Name1-(2-methylprop-2-enoyloxy)ethyl 1,2-dicyano-9-methylidenefluorene-4-carboxylate
PubChem CID70236437
Molecular FormulaC23H16N2O4
Molecular Weight384.39 g/mol
Exact Mass384.11
IUPAC Name1-(2-methylprop-2-enoyloxy)ethyl 1,2-dicyano-9-methylidenefluorene-4-carboxylate
SMILESC=C(C)C(=O)OC(C)OC(=O)c1cc(C#N)c(C#N)c2c1-c1ccccc1C2=C
InChIInChI=1S/C23H16N2O4/c1-12(2)22(26)28-14(4)29-23(27)18-9-15(10-24)19(11-25)20-13(3)16-7-5-6-8-17(16)21(18)20/h5-9,14H,1,3H2,2,4H3
InChIKeyXGPRVBSVUYUCHL-UHFFFAOYSA-N
XLogP4.09
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enoyloxy)ethyl 1,2-dicyano-9-methylidenefluorene-4-carboxylate?
The IUPAC name of 1-(2-methylprop-2-enoyloxy)ethyl 1,2-dicyano-9-methylidenefluorene-4-carboxylate (CID 70236437) is 1-(2-methylprop-2-enoyloxy)ethyl 1,2-dicyano-9-methylidenefluorene-4-carboxylate.
What is the SMILES notation for 1-(2-methylprop-2-enoyloxy)ethyl 1,2-dicyano-9-methylidenefluorene-4-carboxylate?
The canonical SMILES for 1-(2-methylprop-2-enoyloxy)ethyl 1,2-dicyano-9-methylidenefluorene-4-carboxylate is C=C(C)C(=O)OC(C)OC(=O)c1cc(C#N)c(C#N)c2c1-c1ccccc1C2=C.
What is the InChIKey of 1-(2-methylprop-2-enoyloxy)ethyl 1,2-dicyano-9-methylidenefluorene-4-carboxylate?
The InChIKey is XGPRVBSVUYUCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O4/c1-12(2)22(26)28-14(4)29-23(27)18-9-15(10-24)19(11-25)20-13(3)16-7-5-6-8-17(16)21(18)20/h5-9,14H,1,3H2,2,4H3.
What are the key properties of 1-(2-methylprop-2-enoyloxy)ethyl 1,2-dicyano-9-methylidenefluorene-4-carboxylate?
1-(2-methylprop-2-enoyloxy)ethyl 1,2-dicyano-9-methylidenefluorene-4-carboxylate has a molecular weight of 384.39 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enoyloxy)ethyl 1,2-dicyano-9-methylidenefluorene-4-carboxylate is sourced from PubChem (CID 70236437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).