(E)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(2-methoxyphenyl)prop-2-en-1-one

C18H18ClNO3 — CID 139208376

IUPAC(E)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1C(=O)/C(=C\N(C)C)Oc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO3/c1-20(2)12-17(23-14-10-8-13(19)9-11-14)18(21)15-6-4-5-7-16(15)22-3/h4-12H,1-3H3/b17-12+
InChIKeyWYFRALRYKRAZGD-SFQUDFHCSA-N
MW331.80 g/mol
LogP4.01
Rot. Bonds6

About (E)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(2-methoxyphenyl)prop-2-en-1-one

(E)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(2-methoxyphenyl)prop-2-en-1-one (PubChem CID 139208376) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is (E)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(2-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(2-methoxyphenyl)prop-2-en-1-one
PubChem CID139208376
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name(E)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1C(=O)/C(=C\N(C)C)Oc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO3/c1-20(2)12-17(23-14-10-8-13(19)9-11-14)18(21)15-6-4-5-7-16(15)22-3/h4-12H,1-3H3/b17-12+
InChIKeyWYFRALRYKRAZGD-SFQUDFHCSA-N
XLogP4.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(2-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(2-methoxyphenyl)prop-2-en-1-one (CID 139208376) is (E)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(2-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(2-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(2-methoxyphenyl)prop-2-en-1-one is COc1ccccc1C(=O)/C(=C\N(C)C)Oc1ccc(Cl)cc1.
What is the InChIKey of (E)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(2-methoxyphenyl)prop-2-en-1-one?
The InChIKey is WYFRALRYKRAZGD-SFQUDFHCSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-20(2)12-17(23-14-10-8-13(19)9-11-14)18(21)15-6-4-5-7-16(15)22-3/h4-12H,1-3H3/b17-12+.
What are the key properties of (E)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(2-methoxyphenyl)prop-2-en-1-one?
(E)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(2-methoxyphenyl)prop-2-en-1-one has a molecular weight of 331.80 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(2-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 139208376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).