ethyl (Z)-3-(dibenzylamino)-4-(4-fluorophenyl)but-2-enoate

C26H26FNO2 — CID 132534044

IUPACethyl (Z)-3-(dibenzylamino)-4-(4-fluorophenyl)but-2-enoate
SMILESCCOC(=O)/C=C(/Cc1ccc(F)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H26FNO2/c1-2-30-26(29)18-25(17-21-13-15-24(27)16-14-21)28(19-22-9-5-3-6-10-22)20-23-11-7-4-8-12-23/h3-16,18H,2,17,19-20H2,1H3/b25-18-
InChIKeyVNKWRFCVXDGGIU-BWAHOGKJSA-N
MW403.50 g/mol
LogP5.52
Rot. Bonds9

About ethyl (Z)-3-(dibenzylamino)-4-(4-fluorophenyl)but-2-enoate

ethyl (Z)-3-(dibenzylamino)-4-(4-fluorophenyl)but-2-enoate (PubChem CID 132534044) has the molecular formula C26H26FNO2 and a molecular weight of 403.50 g/mol. Its IUPAC name is ethyl (Z)-3-(dibenzylamino)-4-(4-fluorophenyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(dibenzylamino)-4-(4-fluorophenyl)but-2-enoate
PubChem CID132534044
Molecular FormulaC26H26FNO2
Molecular Weight403.50 g/mol
Exact Mass403.19
IUPAC Nameethyl (Z)-3-(dibenzylamino)-4-(4-fluorophenyl)but-2-enoate
SMILESCCOC(=O)/C=C(/Cc1ccc(F)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H26FNO2/c1-2-30-26(29)18-25(17-21-13-15-24(27)16-14-21)28(19-22-9-5-3-6-10-22)20-23-11-7-4-8-12-23/h3-16,18H,2,17,19-20H2,1H3/b25-18-
InChIKeyVNKWRFCVXDGGIU-BWAHOGKJSA-N
XLogP5.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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ethyl (E)-3-diethoxyphosphoryl-4-phenylbut-2-enoate
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CID 11151051

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(dibenzylamino)-4-(4-fluorophenyl)but-2-enoate?
The IUPAC name of ethyl (Z)-3-(dibenzylamino)-4-(4-fluorophenyl)but-2-enoate (CID 132534044) is ethyl (Z)-3-(dibenzylamino)-4-(4-fluorophenyl)but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(dibenzylamino)-4-(4-fluorophenyl)but-2-enoate?
The canonical SMILES for ethyl (Z)-3-(dibenzylamino)-4-(4-fluorophenyl)but-2-enoate is CCOC(=O)/C=C(/Cc1ccc(F)cc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl (Z)-3-(dibenzylamino)-4-(4-fluorophenyl)but-2-enoate?
The InChIKey is VNKWRFCVXDGGIU-BWAHOGKJSA-N. The full InChI is InChI=1S/C26H26FNO2/c1-2-30-26(29)18-25(17-21-13-15-24(27)16-14-21)28(19-22-9-5-3-6-10-22)20-23-11-7-4-8-12-23/h3-16,18H,2,17,19-20H2,1H3/b25-18-.
What are the key properties of ethyl (Z)-3-(dibenzylamino)-4-(4-fluorophenyl)but-2-enoate?
ethyl (Z)-3-(dibenzylamino)-4-(4-fluorophenyl)but-2-enoate has a molecular weight of 403.50 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(dibenzylamino)-4-(4-fluorophenyl)but-2-enoate is sourced from PubChem (CID 132534044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).