(E)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one

C27H19Cl3O3 — CID 19561137

IUPAC(E)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1COc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C27H19Cl3O3/c1-32-26-11-7-17(12-21(26)16-33-27-23(29)14-22(28)15-24(27)30)6-10-25(31)20-9-8-18-4-2-3-5-19(18)13-20/h2-15H,16H2,1H3/b10-6+
InChIKeyOKKRBHBXLDFODH-UXBLZVDNSA-N
MW497.81 g/mol
LogP8.28
Rot. Bonds7

About (E)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one

(E)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one (PubChem CID 19561137) has the molecular formula C27H19Cl3O3 and a molecular weight of 497.81 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one
PubChem CID19561137
Molecular FormulaC27H19Cl3O3
Molecular Weight497.81 g/mol
Exact Mass496.04
IUPAC Name(E)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1COc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C27H19Cl3O3/c1-32-26-11-7-17(12-21(26)16-33-27-23(29)14-22(28)15-24(27)30)6-10-25(31)20-9-8-18-4-2-3-5-19(18)13-20/h2-15H,16H2,1H3/b10-6+
InChIKeyOKKRBHBXLDFODH-UXBLZVDNSA-N
XLogP8.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.81
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561136
(E)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561191
(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561150
(E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561140
(E)-3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19542925
(E)-3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19542718
3-(3-chloro-4,5-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one
CID 5042284
3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one
CID 5110556
(E)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569071
3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one
CID 2887573
(E)-1-(3,4-dichlorophenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19569099
(E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19559421

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one (CID 19561137) is (E)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1COc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of (E)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one?
The InChIKey is OKKRBHBXLDFODH-UXBLZVDNSA-N. The full InChI is InChI=1S/C27H19Cl3O3/c1-32-26-11-7-17(12-21(26)16-33-27-23(29)14-22(28)15-24(27)30)6-10-25(31)20-9-8-18-4-2-3-5-19(18)13-20/h2-15H,16H2,1H3/b10-6+.
What are the key properties of (E)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one?
(E)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one has a molecular weight of 497.81 g/mol, XLogP of 8.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one is sourced from PubChem (CID 19561137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).