methyl (E)-3-[3-(dibenzylamino)phenyl]but-2-enoate

C25H25NO2 — CID 58788945

IUPACmethyl (E)-3-[3-(dibenzylamino)phenyl]but-2-enoate
SMILESCOC(=O)/C=C(\C)c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C25H25NO2/c1-20(16-25(27)28-2)23-14-9-15-24(17-23)26(18-21-10-5-3-6-11-21)19-22-12-7-4-8-13-22/h3-17H,18-19H2,1-2H3/b20-16+
InChIKeyDLDMMYXTHJBSPD-CAPFRKAQSA-N
MW371.48 g/mol
LogP5.47
Rot. Bonds7

About methyl (E)-3-[3-(dibenzylamino)phenyl]but-2-enoate

methyl (E)-3-[3-(dibenzylamino)phenyl]but-2-enoate (PubChem CID 58788945) has the molecular formula C25H25NO2 and a molecular weight of 371.48 g/mol. Its IUPAC name is methyl (E)-3-[3-(dibenzylamino)phenyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-(dibenzylamino)phenyl]but-2-enoate
PubChem CID58788945
Molecular FormulaC25H25NO2
Molecular Weight371.48 g/mol
Exact Mass371.19
IUPAC Namemethyl (E)-3-[3-(dibenzylamino)phenyl]but-2-enoate
SMILESCOC(=O)/C=C(\C)c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C25H25NO2/c1-20(16-25(27)28-2)23-14-9-15-24(17-23)26(18-21-10-5-3-6-11-21)19-22-12-7-4-8-13-22/h3-17H,18-19H2,1-2H3/b20-16+
InChIKeyDLDMMYXTHJBSPD-CAPFRKAQSA-N
XLogP5.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 55.47
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-(dibenzylamino)phenyl]but-2-enoate?
The IUPAC name of methyl (E)-3-[3-(dibenzylamino)phenyl]but-2-enoate (CID 58788945) is methyl (E)-3-[3-(dibenzylamino)phenyl]but-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-(dibenzylamino)phenyl]but-2-enoate?
The canonical SMILES for methyl (E)-3-[3-(dibenzylamino)phenyl]but-2-enoate is COC(=O)/C=C(\C)c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1.
What is the InChIKey of methyl (E)-3-[3-(dibenzylamino)phenyl]but-2-enoate?
The InChIKey is DLDMMYXTHJBSPD-CAPFRKAQSA-N. The full InChI is InChI=1S/C25H25NO2/c1-20(16-25(27)28-2)23-14-9-15-24(17-23)26(18-21-10-5-3-6-11-21)19-22-12-7-4-8-13-22/h3-17H,18-19H2,1-2H3/b20-16+.
What are the key properties of methyl (E)-3-[3-(dibenzylamino)phenyl]but-2-enoate?
methyl (E)-3-[3-(dibenzylamino)phenyl]but-2-enoate has a molecular weight of 371.48 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-(dibenzylamino)phenyl]but-2-enoate is sourced from PubChem (CID 58788945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).