(E)-1-(5-ethylthiophen-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one

C22H20O2S — CID 19557001

IUPAC(E)-1-(5-ethylthiophen-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCCc1ccc(C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)s1
InChIInChI=1S/C22H20O2S/c1-2-20-13-15-22(25-20)21(23)14-10-17-8-11-19(12-9-17)24-16-18-6-4-3-5-7-18/h3-15H,2,16H2,1H3/b14-10+
InChIKeyRHVXYGFNYBPNML-GXDHUFHOSA-N
MW348.47 g/mol
LogP5.79
Rot. Bonds7

About (E)-1-(5-ethylthiophen-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one

(E)-1-(5-ethylthiophen-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one (PubChem CID 19557001) has the molecular formula C22H20O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is (E)-1-(5-ethylthiophen-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-ethylthiophen-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
PubChem CID19557001
Molecular FormulaC22H20O2S
Molecular Weight348.47 g/mol
Exact Mass348.12
IUPAC Name(E)-1-(5-ethylthiophen-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCCc1ccc(C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)s1
InChIInChI=1S/C22H20O2S/c1-2-20-13-15-22(25-20)21(23)14-10-17-8-11-19(12-9-17)24-16-18-6-4-3-5-7-18/h3-15H,2,16H2,1H3/b14-10+
InChIKeyRHVXYGFNYBPNML-GXDHUFHOSA-N
XLogP5.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.47
LogP ≤ 55.79
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-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 19557145
(1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one
CID 6475153
3-(4-phenylmethoxyphenyl)prop-2-enoyl chloride
CID 86156285
3-(4-phenylmethoxyphenyl)prop-2-enoyl 3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 139936599
(E)-1-[2,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 10578039
(E)-3-(3,5-dimethoxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 27819445
(E)-1-(5-benzylthiophen-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 19563052
1-(4-aminophenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 53405756
(1E,4Z,6E)-5-hydroxy-7-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)hepta-1,4,6-trien-3-one
CID 127027135
N-(4-ethylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 3591323
(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 34049038
(E)-1-(2,4-dimethylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 7973152

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-ethylthiophen-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-ethylthiophen-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one (CID 19557001) is (E)-1-(5-ethylthiophen-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-ethylthiophen-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-ethylthiophen-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one is CCc1ccc(C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)s1.
What is the InChIKey of (E)-1-(5-ethylthiophen-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
The InChIKey is RHVXYGFNYBPNML-GXDHUFHOSA-N. The full InChI is InChI=1S/C22H20O2S/c1-2-20-13-15-22(25-20)21(23)14-10-17-8-11-19(12-9-17)24-16-18-6-4-3-5-7-18/h3-15H,2,16H2,1H3/b14-10+.
What are the key properties of (E)-1-(5-ethylthiophen-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
(E)-1-(5-ethylthiophen-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one has a molecular weight of 348.47 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-ethylthiophen-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19557001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).