(E)-1-(benzylamino)-2-(4-fluorophenyl)-1-(4-methylphenyl)hept-1-en-3-one

C27H28FNO — CID 166174384

IUPAC(E)-1-(benzylamino)-2-(4-fluorophenyl)-1-(4-methylphenyl)hept-1-en-3-one
SMILESCCCCC(=O)/C(=C(/NCc1ccccc1)c1ccc(C)cc1)c1ccc(F)cc1
InChIInChI=1S/C27H28FNO/c1-3-4-10-25(30)26(22-15-17-24(28)18-16-22)27(23-13-11-20(2)12-14-23)29-19-21-8-6-5-7-9-21/h5-9,11-18,29H,3-4,10,19H2,1-2H3/b27-26+
InChIKeyXHQYMDQHCOSPHF-CYYJNZCTSA-N
MW401.53 g/mol
LogP6.55
Rot. Bonds9

About (E)-1-(benzylamino)-2-(4-fluorophenyl)-1-(4-methylphenyl)hept-1-en-3-one

(E)-1-(benzylamino)-2-(4-fluorophenyl)-1-(4-methylphenyl)hept-1-en-3-one (PubChem CID 166174384) has the molecular formula C27H28FNO and a molecular weight of 401.53 g/mol. Its IUPAC name is (E)-1-(benzylamino)-2-(4-fluorophenyl)-1-(4-methylphenyl)hept-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(benzylamino)-2-(4-fluorophenyl)-1-(4-methylphenyl)hept-1-en-3-one
PubChem CID166174384
Molecular FormulaC27H28FNO
Molecular Weight401.53 g/mol
Exact Mass401.22
IUPAC Name(E)-1-(benzylamino)-2-(4-fluorophenyl)-1-(4-methylphenyl)hept-1-en-3-one
SMILESCCCCC(=O)/C(=C(/NCc1ccccc1)c1ccc(C)cc1)c1ccc(F)cc1
InChIInChI=1S/C27H28FNO/c1-3-4-10-25(30)26(22-15-17-24(28)18-16-22)27(23-13-11-20(2)12-14-23)29-19-21-8-6-5-7-9-21/h5-9,11-18,29H,3-4,10,19H2,1-2H3/b27-26+
InChIKeyXHQYMDQHCOSPHF-CYYJNZCTSA-N
XLogP6.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(benzylamino)-2-(4-fluorophenyl)-1-(4-methylphenyl)hept-1-en-3-one?
The IUPAC name of (E)-1-(benzylamino)-2-(4-fluorophenyl)-1-(4-methylphenyl)hept-1-en-3-one (CID 166174384) is (E)-1-(benzylamino)-2-(4-fluorophenyl)-1-(4-methylphenyl)hept-1-en-3-one.
What is the SMILES notation for (E)-1-(benzylamino)-2-(4-fluorophenyl)-1-(4-methylphenyl)hept-1-en-3-one?
The canonical SMILES for (E)-1-(benzylamino)-2-(4-fluorophenyl)-1-(4-methylphenyl)hept-1-en-3-one is CCCCC(=O)/C(=C(/NCc1ccccc1)c1ccc(C)cc1)c1ccc(F)cc1.
What is the InChIKey of (E)-1-(benzylamino)-2-(4-fluorophenyl)-1-(4-methylphenyl)hept-1-en-3-one?
The InChIKey is XHQYMDQHCOSPHF-CYYJNZCTSA-N. The full InChI is InChI=1S/C27H28FNO/c1-3-4-10-25(30)26(22-15-17-24(28)18-16-22)27(23-13-11-20(2)12-14-23)29-19-21-8-6-5-7-9-21/h5-9,11-18,29H,3-4,10,19H2,1-2H3/b27-26+.
What are the key properties of (E)-1-(benzylamino)-2-(4-fluorophenyl)-1-(4-methylphenyl)hept-1-en-3-one?
(E)-1-(benzylamino)-2-(4-fluorophenyl)-1-(4-methylphenyl)hept-1-en-3-one has a molecular weight of 401.53 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(benzylamino)-2-(4-fluorophenyl)-1-(4-methylphenyl)hept-1-en-3-one is sourced from PubChem (CID 166174384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).