ethyl 2-[(3E)-3-(9H-fluoren-2-ylmethylidene)-6-fluoroinden-1-yl]-2-methylpropanoate

C29H25FO2 — CID 70696949

IUPACethyl 2-[(3E)-3-(9H-fluoren-2-ylmethylidene)-6-fluoroinden-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1=C/C(=C\c2ccc3c(c2)Cc2ccccc2-3)c2ccc(F)cc21
InChIInChI=1S/C29H25FO2/c1-4-32-28(31)29(2,3)27-16-21(25-12-10-22(30)17-26(25)27)14-18-9-11-24-20(13-18)15-19-7-5-6-8-23(19)24/h5-14,16-17H,4,15H2,1-3H3/b21-14+
InChIKeyDUAVQDOWIHBMKL-KGENOOAVSA-N
MW424.52 g/mol
LogP6.92
Rot. Bonds4

About ethyl 2-[(3E)-3-(9H-fluoren-2-ylmethylidene)-6-fluoroinden-1-yl]-2-methylpropanoate

ethyl 2-[(3E)-3-(9H-fluoren-2-ylmethylidene)-6-fluoroinden-1-yl]-2-methylpropanoate (PubChem CID 70696949) has the molecular formula C29H25FO2 and a molecular weight of 424.52 g/mol. Its IUPAC name is ethyl 2-[(3E)-3-(9H-fluoren-2-ylmethylidene)-6-fluoroinden-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(3E)-3-(9H-fluoren-2-ylmethylidene)-6-fluoroinden-1-yl]-2-methylpropanoate
PubChem CID70696949
Molecular FormulaC29H25FO2
Molecular Weight424.52 g/mol
Exact Mass424.18
IUPAC Nameethyl 2-[(3E)-3-(9H-fluoren-2-ylmethylidene)-6-fluoroinden-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1=C/C(=C\c2ccc3c(c2)Cc2ccccc2-3)c2ccc(F)cc21
InChIInChI=1S/C29H25FO2/c1-4-32-28(31)29(2,3)27-16-21(25-12-10-22(30)17-26(25)27)14-18-9-11-24-20(13-18)15-19-7-5-6-8-23(19)24/h5-14,16-17H,4,15H2,1-3H3/b21-14+
InChIKeyDUAVQDOWIHBMKL-KGENOOAVSA-N
XLogP6.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.52
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9,9-Fluorenedipropionic acid, diethyl ester
CID 33767
1-Indancarboxylic acid, 5-cyclohexyl-, methyl ester, (+-)-
CID 119850
1-Indancarboxylic acid, 5-cyclohexyl-, ethyl ester, (+-)-
CID 119870
ethyl 2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]acetate
CID 70682309
2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoic acid
CID 70690719
Cholest-5-ene-3-beta-yl dihydrocinnamate
CID 64825
Ethyl spiro[cyclopropane-1,9'-fluorene]-2-carboxylate
CID 282091
ethyl 2-[(3E)-6-fluoro-3-[(3-fluoro-4-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoate
CID 70682310
ethyl 2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]propanoate
CID 70684393
2-[(3E)-3-(9H-fluoren-2-ylmethylidene)-6-fluoroinden-1-yl]acetic acid
CID 70690716
ethyl 2-[(3E)-6-fluoro-3-[(4-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoate
CID 70692861
ethyl 2-[(3E)-6-fluoro-3-[(3-phenylphenyl)methylidene]inden-1-yl]-2-methylpropanoate
CID 70694895

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3E)-3-(9H-fluoren-2-ylmethylidene)-6-fluoroinden-1-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[(3E)-3-(9H-fluoren-2-ylmethylidene)-6-fluoroinden-1-yl]-2-methylpropanoate (CID 70696949) is ethyl 2-[(3E)-3-(9H-fluoren-2-ylmethylidene)-6-fluoroinden-1-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[(3E)-3-(9H-fluoren-2-ylmethylidene)-6-fluoroinden-1-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[(3E)-3-(9H-fluoren-2-ylmethylidene)-6-fluoroinden-1-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)C1=C/C(=C\c2ccc3c(c2)Cc2ccccc2-3)c2ccc(F)cc21.
What is the InChIKey of ethyl 2-[(3E)-3-(9H-fluoren-2-ylmethylidene)-6-fluoroinden-1-yl]-2-methylpropanoate?
The InChIKey is DUAVQDOWIHBMKL-KGENOOAVSA-N. The full InChI is InChI=1S/C29H25FO2/c1-4-32-28(31)29(2,3)27-16-21(25-12-10-22(30)17-26(25)27)14-18-9-11-24-20(13-18)15-19-7-5-6-8-23(19)24/h5-14,16-17H,4,15H2,1-3H3/b21-14+.
What are the key properties of ethyl 2-[(3E)-3-(9H-fluoren-2-ylmethylidene)-6-fluoroinden-1-yl]-2-methylpropanoate?
ethyl 2-[(3E)-3-(9H-fluoren-2-ylmethylidene)-6-fluoroinden-1-yl]-2-methylpropanoate has a molecular weight of 424.52 g/mol, XLogP of 6.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3E)-3-(9H-fluoren-2-ylmethylidene)-6-fluoroinden-1-yl]-2-methylpropanoate is sourced from PubChem (CID 70696949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).