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

C38H33NO2 — CID 54580170

IUPAC(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(3-trityloxyphenyl)penta-1,4-dien-3-one
SMILESCN(C)c1ccc(/C=C/C(=O)/C=C/c2cccc(OC(c3ccccc3)(c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C38H33NO2/c1-39(2)35-25-21-30(22-26-35)23-27-36(40)28-24-31-13-12-20-37(29-31)41-38(32-14-6-3-7-15-32,33-16-8-4-9-17-33)34-18-10-5-11-19-34/h3-29H,1-2H3/b27-23+,28-24+
InChIKeyPDSPLLSMWHGCNR-LMCGJEQXSA-N
MW535.69 g/mol
LogP8.42
Rot. Bonds10

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

(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(3-trityloxyphenyl)penta-1,4-dien-3-one (PubChem CID 54580170) has the molecular formula C38H33NO2 and a molecular weight of 535.69 g/mol. Its IUPAC name is (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(3-trityloxyphenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(3-trityloxyphenyl)penta-1,4-dien-3-one
PubChem CID54580170
Molecular FormulaC38H33NO2
Molecular Weight535.69 g/mol
Exact Mass535.25
IUPAC Name(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(3-trityloxyphenyl)penta-1,4-dien-3-one
SMILESCN(C)c1ccc(/C=C/C(=O)/C=C/c2cccc(OC(c3ccccc3)(c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C38H33NO2/c1-39(2)35-25-21-30(22-26-35)23-27-36(40)28-24-31-13-12-20-37(29-31)41-38(32-14-6-3-7-15-32,33-16-8-4-9-17-33)34-18-10-5-11-19-34/h3-29H,1-2H3/b27-23+,28-24+
InChIKeyPDSPLLSMWHGCNR-LMCGJEQXSA-N
XLogP8.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.69
LogP ≤ 58.42
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(3-trityloxyphenyl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(3-trityloxyphenyl)penta-1,4-dien-3-one (CID 54580170) is (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(3-trityloxyphenyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(3-trityloxyphenyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(3-trityloxyphenyl)penta-1,4-dien-3-one is CN(C)c1ccc(/C=C/C(=O)/C=C/c2cccc(OC(c3ccccc3)(c3ccccc3)c3ccccc3)c2)cc1.
What is the InChIKey of (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(3-trityloxyphenyl)penta-1,4-dien-3-one?
The InChIKey is PDSPLLSMWHGCNR-LMCGJEQXSA-N. The full InChI is InChI=1S/C38H33NO2/c1-39(2)35-25-21-30(22-26-35)23-27-36(40)28-24-31-13-12-20-37(29-31)41-38(32-14-6-3-7-15-32,33-16-8-4-9-17-33)34-18-10-5-11-19-34/h3-29H,1-2H3/b27-23+,28-24+.
What are the key properties of (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(3-trityloxyphenyl)penta-1,4-dien-3-one?
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(3-trityloxyphenyl)penta-1,4-dien-3-one has a molecular weight of 535.69 g/mol, XLogP of 8.42, 10 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-(3-trityloxyphenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 54580170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).