ethyl (E)-3-(dibenzylamino)-2-(4-fluorophenyl)-4-phenylbut-2-enoate

C32H30FNO2 — CID 132534046

IUPACethyl (E)-3-(dibenzylamino)-2-(4-fluorophenyl)-4-phenylbut-2-enoate
SMILESCCOC(=O)/C(=C(\Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C32H30FNO2/c1-2-36-32(35)31(28-18-20-29(33)21-19-28)30(22-25-12-6-3-7-13-25)34(23-26-14-8-4-9-15-26)24-27-16-10-5-11-17-27/h3-21H,2,22-24H2,1H3/b31-30+
InChIKeyCYJGQMCANRZYML-NVQSTNCTSA-N
MW479.60 g/mol
LogP7.05
Rot. Bonds10

About ethyl (E)-3-(dibenzylamino)-2-(4-fluorophenyl)-4-phenylbut-2-enoate

ethyl (E)-3-(dibenzylamino)-2-(4-fluorophenyl)-4-phenylbut-2-enoate (PubChem CID 132534046) has the molecular formula C32H30FNO2 and a molecular weight of 479.60 g/mol. Its IUPAC name is ethyl (E)-3-(dibenzylamino)-2-(4-fluorophenyl)-4-phenylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(dibenzylamino)-2-(4-fluorophenyl)-4-phenylbut-2-enoate
PubChem CID132534046
Molecular FormulaC32H30FNO2
Molecular Weight479.60 g/mol
Exact Mass479.23
IUPAC Nameethyl (E)-3-(dibenzylamino)-2-(4-fluorophenyl)-4-phenylbut-2-enoate
SMILESCCOC(=O)/C(=C(\Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C32H30FNO2/c1-2-36-32(35)31(28-18-20-29(33)21-19-28)30(22-25-12-6-3-7-13-25)34(23-26-14-8-4-9-15-26)24-27-16-10-5-11-17-27/h3-21H,2,22-24H2,1H3/b31-30+
InChIKeyCYJGQMCANRZYML-NVQSTNCTSA-N
XLogP7.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 57.05
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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CID 44471657
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diethyl (2R)-2,6-bis(4-fluorophenyl)-1-methyl-2-phenylpyridine-3,5-dicarboxylate
CID 138978054
ethyl (2R)-1-benzhydryl-2-(4-fluorophenyl)-5-methyl-2H-pyridine-3-carboxylate
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benzyl (2S)-2-(dibenzylamino)-3-(2-fluorophenyl)propanoate
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ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-fluorophenyl)methyl]phenyl]propanoate
CID 153526415
ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-fluorophenyl)methyl]phenyl]propanoate
CID 175492581
methyl (2E)-2-(1-benzylpyrrolidin-2-ylidene)-2-phenylacetate
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ethyl 1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
CID 15981808

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(dibenzylamino)-2-(4-fluorophenyl)-4-phenylbut-2-enoate?
The IUPAC name of ethyl (E)-3-(dibenzylamino)-2-(4-fluorophenyl)-4-phenylbut-2-enoate (CID 132534046) is ethyl (E)-3-(dibenzylamino)-2-(4-fluorophenyl)-4-phenylbut-2-enoate.
What is the SMILES notation for ethyl (E)-3-(dibenzylamino)-2-(4-fluorophenyl)-4-phenylbut-2-enoate?
The canonical SMILES for ethyl (E)-3-(dibenzylamino)-2-(4-fluorophenyl)-4-phenylbut-2-enoate is CCOC(=O)/C(=C(\Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of ethyl (E)-3-(dibenzylamino)-2-(4-fluorophenyl)-4-phenylbut-2-enoate?
The InChIKey is CYJGQMCANRZYML-NVQSTNCTSA-N. The full InChI is InChI=1S/C32H30FNO2/c1-2-36-32(35)31(28-18-20-29(33)21-19-28)30(22-25-12-6-3-7-13-25)34(23-26-14-8-4-9-15-26)24-27-16-10-5-11-17-27/h3-21H,2,22-24H2,1H3/b31-30+.
What are the key properties of ethyl (E)-3-(dibenzylamino)-2-(4-fluorophenyl)-4-phenylbut-2-enoate?
ethyl (E)-3-(dibenzylamino)-2-(4-fluorophenyl)-4-phenylbut-2-enoate has a molecular weight of 479.60 g/mol, XLogP of 7.05, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(dibenzylamino)-2-(4-fluorophenyl)-4-phenylbut-2-enoate is sourced from PubChem (CID 132534046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).