[2-(9H-fluoren-3-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

C26H19NO4 — CID 18284156

IUPAC[2-(9H-fluoren-3-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)cc1
InChIInChI=1S/C26H19NO4/c1-30-22-10-6-17(7-11-22)12-21(15-27)26(29)31-16-25(28)20-9-8-19-13-18-4-2-3-5-23(18)24(19)14-20/h2-12,14H,13,16H2,1H3/b21-12+
InChIKeyUVXUORGSOLRHHX-CIAFOILYSA-N
MW409.44 g/mol
LogP4.60
Rot. Bonds6

About [2-(9H-fluoren-3-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

[2-(9H-fluoren-3-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 18284156) has the molecular formula C26H19NO4 and a molecular weight of 409.44 g/mol. Its IUPAC name is [2-(9H-fluoren-3-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(9H-fluoren-3-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID18284156
Molecular FormulaC26H19NO4
Molecular Weight409.44 g/mol
Exact Mass409.13
IUPAC Name[2-(9H-fluoren-3-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)cc1
InChIInChI=1S/C26H19NO4/c1-30-22-10-6-17(7-11-22)12-21(15-27)26(29)31-16-25(28)20-9-8-19-13-18-4-2-3-5-23(18)24(19)14-20/h2-12,14H,13,16H2,1H3/b21-12+
InChIKeyUVXUORGSOLRHHX-CIAFOILYSA-N
XLogP4.60
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2645902
[2-(2-chlorophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506291
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 27877035
[2-(9H-fluoren-3-yl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7983552
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018793
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2644597
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2644599
[2-(9H-fluoren-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2445435
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7784609
[2-(3-bromophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884498
(2-oxo-2-piperidin-1-ylethyl) (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2516717
2-(1,3-dioxoisoindol-2-yl)ethyl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506231

Frequently Asked Questions

What is the IUPAC name of [2-(9H-fluoren-3-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(9H-fluoren-3-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (CID 18284156) is [2-(9H-fluoren-3-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(9H-fluoren-3-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(9H-fluoren-3-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C(\C#N)C(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)cc1.
What is the InChIKey of [2-(9H-fluoren-3-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is UVXUORGSOLRHHX-CIAFOILYSA-N. The full InChI is InChI=1S/C26H19NO4/c1-30-22-10-6-17(7-11-22)12-21(15-27)26(29)31-16-25(28)20-9-8-19-13-18-4-2-3-5-23(18)24(19)14-20/h2-12,14H,13,16H2,1H3/b21-12+.
What are the key properties of [2-(9H-fluoren-3-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
[2-(9H-fluoren-3-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 409.44 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(9H-fluoren-3-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 18284156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).