(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-naphthalen-2-ylprop-2-en-1-one

C27H20Cl2O3 — CID 19561136

IUPAC(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-naphthalen-2-ylprop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1COc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H20Cl2O3/c1-31-26-12-7-18(14-22(26)17-32-27-13-10-23(28)16-24(27)29)6-11-25(30)21-9-8-19-4-2-3-5-20(19)15-21/h2-16H,17H2,1H3/b11-6+
InChIKeyLOHJHGVMUFLTBD-IZZDOVSWSA-N
MW463.36 g/mol
LogP7.63
Rot. Bonds7

About (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-naphthalen-2-ylprop-2-en-1-one

(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-naphthalen-2-ylprop-2-en-1-one (PubChem CID 19561136) has the molecular formula C27H20Cl2O3 and a molecular weight of 463.36 g/mol. Its IUPAC name is (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-naphthalen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-naphthalen-2-ylprop-2-en-1-one
PubChem CID19561136
Molecular FormulaC27H20Cl2O3
Molecular Weight463.36 g/mol
Exact Mass462.08
IUPAC Name(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-naphthalen-2-ylprop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1COc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H20Cl2O3/c1-31-26-12-7-18(14-22(26)17-32-27-13-10-23(28)16-24(27)29)6-11-25(30)21-9-8-19-4-2-3-5-20(19)15-21/h2-16H,17H2,1H3/b11-6+
InChIKeyLOHJHGVMUFLTBD-IZZDOVSWSA-N
XLogP7.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.36
LogP ≤ 57.63
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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Related Compounds

(E)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561137
3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one
CID 5110556
(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-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 19556631
3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 3919613
(E)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561191
(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544375
(E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 19560628
(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)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 19560972

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-naphthalen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-naphthalen-2-ylprop-2-en-1-one (CID 19561136) is (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-naphthalen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-naphthalen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-naphthalen-2-ylprop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1COc1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-naphthalen-2-ylprop-2-en-1-one?
The InChIKey is LOHJHGVMUFLTBD-IZZDOVSWSA-N. The full InChI is InChI=1S/C27H20Cl2O3/c1-31-26-12-7-18(14-22(26)17-32-27-13-10-23(28)16-24(27)29)6-11-25(30)21-9-8-19-4-2-3-5-20(19)15-21/h2-16H,17H2,1H3/b11-6+.
What are the key properties of (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-naphthalen-2-ylprop-2-en-1-one?
(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-naphthalen-2-ylprop-2-en-1-one has a molecular weight of 463.36 g/mol, XLogP of 7.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-naphthalen-2-ylprop-2-en-1-one is sourced from PubChem (CID 19561136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).