(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)penta-1,4-dien-3-one

C20H21NO2 — CID 869055

IUPAC(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)penta-1,4-dien-3-one
SMILESCOc1ccc(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C20H21NO2/c1-21(2)18-10-4-16(5-11-18)6-12-19(22)13-7-17-8-14-20(23-3)15-9-17/h4-15H,1-3H3/b12-6+,13-7+
InChIKeyNPFJUHXEIAVFAE-PWHKKFIBSA-N
MW307.39 g/mol
LogP4.06
Rot. Bonds6

About (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)penta-1,4-dien-3-one

(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)penta-1,4-dien-3-one (PubChem CID 869055) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)penta-1,4-dien-3-one
PubChem CID869055
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)penta-1,4-dien-3-one
SMILESCOc1ccc(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C20H21NO2/c1-21(2)18-10-4-16(5-11-18)6-12-19(22)13-7-17-8-14-20(23-3)15-9-17/h4-15H,1-3H3/b12-6+,13-7+
InChIKeyNPFJUHXEIAVFAE-PWHKKFIBSA-N
XLogP4.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)penta-1,4-dien-3-one (CID 869055) is (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)penta-1,4-dien-3-one is COc1ccc(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)penta-1,4-dien-3-one?
The InChIKey is NPFJUHXEIAVFAE-PWHKKFIBSA-N. The full InChI is InChI=1S/C20H21NO2/c1-21(2)18-10-4-16(5-11-18)6-12-19(22)13-7-17-8-14-20(23-3)15-9-17/h4-15H,1-3H3/b12-6+,13-7+.
What are the key properties of (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)penta-1,4-dien-3-one?
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)penta-1,4-dien-3-one has a molecular weight of 307.39 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 869055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).