(E)-1-(5-methoxy-2-propoxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one

C18H20O3S — CID 44578761

IUPAC(E)-1-(5-methoxy-2-propoxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCCCOc1ccc(OC)cc1C(=O)/C=C/c1ccc(C)s1
InChIInChI=1S/C18H20O3S/c1-4-11-21-18-10-6-14(20-3)12-16(18)17(19)9-8-15-7-5-13(2)22-15/h5-10,12H,4,11H2,1-3H3/b9-8+
InChIKeyKFBDJUBSUUIBQT-CMDGGOBGSA-N
MW316.42 g/mol
LogP4.75
Rot. Bonds7

About (E)-1-(5-methoxy-2-propoxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one

(E)-1-(5-methoxy-2-propoxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 44578761) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is (E)-1-(5-methoxy-2-propoxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-methoxy-2-propoxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID44578761
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name(E)-1-(5-methoxy-2-propoxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCCCOc1ccc(OC)cc1C(=O)/C=C/c1ccc(C)s1
InChIInChI=1S/C18H20O3S/c1-4-11-21-18-10-6-14(20-3)12-16(18)17(19)9-8-15-7-5-13(2)22-15/h5-10,12H,4,11H2,1-3H3/b9-8+
InChIKeyKFBDJUBSUUIBQT-CMDGGOBGSA-N
XLogP4.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-methoxy-2-propoxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-methoxy-2-propoxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one (CID 44578761) is (E)-1-(5-methoxy-2-propoxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-methoxy-2-propoxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-methoxy-2-propoxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one is CCCOc1ccc(OC)cc1C(=O)/C=C/c1ccc(C)s1.
What is the InChIKey of (E)-1-(5-methoxy-2-propoxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is KFBDJUBSUUIBQT-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H20O3S/c1-4-11-21-18-10-6-14(20-3)12-16(18)17(19)9-8-15-7-5-13(2)22-15/h5-10,12H,4,11H2,1-3H3/b9-8+.
What are the key properties of (E)-1-(5-methoxy-2-propoxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
(E)-1-(5-methoxy-2-propoxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 316.42 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-methoxy-2-propoxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 44578761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).