ethyl 4-[(1Z)-1-[(4-ethoxycarbonylphenyl)-phenylmethylidene]-5-fluoroinden-2-yl]benzoate

C34H27FO4 — CID 134943000

IUPACethyl 4-[(1Z)-1-[(4-ethoxycarbonylphenyl)-phenylmethylidene]-5-fluoroinden-2-yl]benzoate
SMILESCCOC(=O)c1ccc(C2=Cc3cc(F)ccc3/C2=C(\c2ccccc2)c2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C34H27FO4/c1-3-38-33(36)25-14-10-22(11-15-25)30-21-27-20-28(35)18-19-29(27)32(30)31(23-8-6-5-7-9-23)24-12-16-26(17-13-24)34(37)39-4-2/h5-21H,3-4H2,1-2H3/b32-31-
InChIKeyNKWZTGXSRGDNGO-MVJHLKBCSA-N
MW518.58 g/mol
LogP7.69
Rot. Bonds7

About ethyl 4-[(1Z)-1-[(4-ethoxycarbonylphenyl)-phenylmethylidene]-5-fluoroinden-2-yl]benzoate

ethyl 4-[(1Z)-1-[(4-ethoxycarbonylphenyl)-phenylmethylidene]-5-fluoroinden-2-yl]benzoate (PubChem CID 134943000) has the molecular formula C34H27FO4 and a molecular weight of 518.58 g/mol. Its IUPAC name is ethyl 4-[(1Z)-1-[(4-ethoxycarbonylphenyl)-phenylmethylidene]-5-fluoroinden-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1Z)-1-[(4-ethoxycarbonylphenyl)-phenylmethylidene]-5-fluoroinden-2-yl]benzoate
PubChem CID134943000
Molecular FormulaC34H27FO4
Molecular Weight518.58 g/mol
Exact Mass518.19
IUPAC Nameethyl 4-[(1Z)-1-[(4-ethoxycarbonylphenyl)-phenylmethylidene]-5-fluoroinden-2-yl]benzoate
SMILESCCOC(=O)c1ccc(C2=Cc3cc(F)ccc3/C2=C(\c2ccccc2)c2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C34H27FO4/c1-3-38-33(36)25-14-10-22(11-15-25)30-21-27-20-28(35)18-19-29(27)32(30)31(23-8-6-5-7-9-23)24-12-16-26(17-13-24)34(37)39-4-2/h5-21H,3-4H2,1-2H3/b32-31-
InChIKeyNKWZTGXSRGDNGO-MVJHLKBCSA-N
XLogP7.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Pentaerythrityl Tetrabenzoate
CID 20167
Dimethyl 4,4'-biphenyldicarboxylate
CID 13099
Dibenzyl phthalate
CID 220773
Ethyl-p-((E)-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthyl)-1-propenyl)benzoate
CID 6437076
Ethyl (1,1'-biphenyl)-4-carboxylate
CID 238201
Diethyl 4,4'-biphenyldicarboxylate
CID 261553
Methyl 2-(naphthalen-2-yl)benzoate
CID 44332186
1(3H)-Isobenzofuranone, 3-(4-methylphenyl)-
CID 2885051
4-Phenylnaphtho[2,3-c]furan-1(3H)-one
CID 14376458
Tetraphenylphthalic anhydride
CID 78478
4,4'-Dimethylenebis(methyl benzoate)
CID 590963
Diisobutyl 3,9-perylenedicarboxylate
CID 75973

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1Z)-1-[(4-ethoxycarbonylphenyl)-phenylmethylidene]-5-fluoroinden-2-yl]benzoate?
The IUPAC name of ethyl 4-[(1Z)-1-[(4-ethoxycarbonylphenyl)-phenylmethylidene]-5-fluoroinden-2-yl]benzoate (CID 134943000) is ethyl 4-[(1Z)-1-[(4-ethoxycarbonylphenyl)-phenylmethylidene]-5-fluoroinden-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[(1Z)-1-[(4-ethoxycarbonylphenyl)-phenylmethylidene]-5-fluoroinden-2-yl]benzoate?
The canonical SMILES for ethyl 4-[(1Z)-1-[(4-ethoxycarbonylphenyl)-phenylmethylidene]-5-fluoroinden-2-yl]benzoate is CCOC(=O)c1ccc(C2=Cc3cc(F)ccc3/C2=C(\c2ccccc2)c2ccc(C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 4-[(1Z)-1-[(4-ethoxycarbonylphenyl)-phenylmethylidene]-5-fluoroinden-2-yl]benzoate?
The InChIKey is NKWZTGXSRGDNGO-MVJHLKBCSA-N. The full InChI is InChI=1S/C34H27FO4/c1-3-38-33(36)25-14-10-22(11-15-25)30-21-27-20-28(35)18-19-29(27)32(30)31(23-8-6-5-7-9-23)24-12-16-26(17-13-24)34(37)39-4-2/h5-21H,3-4H2,1-2H3/b32-31-.
What are the key properties of ethyl 4-[(1Z)-1-[(4-ethoxycarbonylphenyl)-phenylmethylidene]-5-fluoroinden-2-yl]benzoate?
ethyl 4-[(1Z)-1-[(4-ethoxycarbonylphenyl)-phenylmethylidene]-5-fluoroinden-2-yl]benzoate has a molecular weight of 518.58 g/mol, XLogP of 7.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1Z)-1-[(4-ethoxycarbonylphenyl)-phenylmethylidene]-5-fluoroinden-2-yl]benzoate is sourced from PubChem (CID 134943000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).