methyl (E)-2-[(N-acetylanilino)methyl]-3-(4-fluorophenyl)-3-phenylprop-2-enoate

C25H22FNO3 — CID 73293291

IUPACmethyl (E)-2-[(N-acetylanilino)methyl]-3-(4-fluorophenyl)-3-phenylprop-2-enoate
SMILESCOC(=O)/C(CN(C(C)=O)c1ccccc1)=C(\c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C25H22FNO3/c1-18(28)27(22-11-7-4-8-12-22)17-23(25(29)30-2)24(19-9-5-3-6-10-19)20-13-15-21(26)16-14-20/h3-16H,17H2,1-2H3/b24-23+
InChIKeyHXHCDXWBGLDRNW-WCWDXBQESA-N
MW403.45 g/mol
LogP4.85
Rot. Bonds6

About methyl (E)-2-[(N-acetylanilino)methyl]-3-(4-fluorophenyl)-3-phenylprop-2-enoate

methyl (E)-2-[(N-acetylanilino)methyl]-3-(4-fluorophenyl)-3-phenylprop-2-enoate (PubChem CID 73293291) has the molecular formula C25H22FNO3 and a molecular weight of 403.45 g/mol. Its IUPAC name is methyl (E)-2-[(N-acetylanilino)methyl]-3-(4-fluorophenyl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(N-acetylanilino)methyl]-3-(4-fluorophenyl)-3-phenylprop-2-enoate
PubChem CID73293291
Molecular FormulaC25H22FNO3
Molecular Weight403.45 g/mol
Exact Mass403.16
IUPAC Namemethyl (E)-2-[(N-acetylanilino)methyl]-3-(4-fluorophenyl)-3-phenylprop-2-enoate
SMILESCOC(=O)/C(CN(C(C)=O)c1ccccc1)=C(\c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C25H22FNO3/c1-18(28)27(22-11-7-4-8-12-22)17-23(25(29)30-2)24(19-9-5-3-6-10-19)20-13-15-21(26)16-14-20/h3-16H,17H2,1-2H3/b24-23+
InChIKeyHXHCDXWBGLDRNW-WCWDXBQESA-N
XLogP4.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 54.85
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)-2-[(N-acetylanilino)methyl]-3-(4-fluorophenyl)-3-phenylprop-2-enoate?
The IUPAC name of methyl (E)-2-[(N-acetylanilino)methyl]-3-(4-fluorophenyl)-3-phenylprop-2-enoate (CID 73293291) is methyl (E)-2-[(N-acetylanilino)methyl]-3-(4-fluorophenyl)-3-phenylprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[(N-acetylanilino)methyl]-3-(4-fluorophenyl)-3-phenylprop-2-enoate?
The canonical SMILES for methyl (E)-2-[(N-acetylanilino)methyl]-3-(4-fluorophenyl)-3-phenylprop-2-enoate is COC(=O)/C(CN(C(C)=O)c1ccccc1)=C(\c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of methyl (E)-2-[(N-acetylanilino)methyl]-3-(4-fluorophenyl)-3-phenylprop-2-enoate?
The InChIKey is HXHCDXWBGLDRNW-WCWDXBQESA-N. The full InChI is InChI=1S/C25H22FNO3/c1-18(28)27(22-11-7-4-8-12-22)17-23(25(29)30-2)24(19-9-5-3-6-10-19)20-13-15-21(26)16-14-20/h3-16H,17H2,1-2H3/b24-23+.
What are the key properties of methyl (E)-2-[(N-acetylanilino)methyl]-3-(4-fluorophenyl)-3-phenylprop-2-enoate?
methyl (E)-2-[(N-acetylanilino)methyl]-3-(4-fluorophenyl)-3-phenylprop-2-enoate has a molecular weight of 403.45 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(N-acetylanilino)methyl]-3-(4-fluorophenyl)-3-phenylprop-2-enoate is sourced from PubChem (CID 73293291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).