2-(3-chlorophenyl)-3-phenylmethoxythiophene;ethyl acetate

C21H21ClO3S — CID 175238710

IUPAC2-(3-chlorophenyl)-3-phenylmethoxythiophene;ethyl acetate
SMILESCCOC(C)=O.Clc1cccc(-c2sccc2OCc2ccccc2)c1
InChIInChI=1S/C17H13ClOS.C4H8O2/c18-15-8-4-7-14(11-15)17-16(9-10-20-17)19-12-13-5-2-1-3-6-13;1-3-6-4(2)5/h1-11H,12H2;3H2,1-2H3
InChIKeyYZXXCBDHZAXCJS-UHFFFAOYSA-N
MW388.92 g/mol
LogP6.22
Rot. Bonds5

About 2-(3-chlorophenyl)-3-phenylmethoxythiophene;ethyl acetate

2-(3-chlorophenyl)-3-phenylmethoxythiophene;ethyl acetate (PubChem CID 175238710) has the molecular formula C21H21ClO3S and a molecular weight of 388.92 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-phenylmethoxythiophene;ethyl acetate.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-phenylmethoxythiophene;ethyl acetate
PubChem CID175238710
Molecular FormulaC21H21ClO3S
Molecular Weight388.92 g/mol
Exact Mass388.09
IUPAC Name2-(3-chlorophenyl)-3-phenylmethoxythiophene;ethyl acetate
SMILESCCOC(C)=O.Clc1cccc(-c2sccc2OCc2ccccc2)c1
InChIInChI=1S/C17H13ClOS.C4H8O2/c18-15-8-4-7-14(11-15)17-16(9-10-20-17)19-12-13-5-2-1-3-6-13;1-3-6-4(2)5/h1-11H,12H2;3H2,1-2H3
InChIKeyYZXXCBDHZAXCJS-UHFFFAOYSA-N
XLogP6.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.92
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-4-yl]propanoate
CID 59786325
2-[(3-chlorophenyl)methoxy]-5-(3-methylphenyl)benzoic acid
CID 175660787
ethyl 2-methyl-6-phenylmethoxybenzoate
CID 67461909
3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylphenyl]benzoate
CID 91900458
1-[2-[(3-chlorophenyl)methoxy]-4-methylphenyl]ethanone
CID 60701262
ethyl acetate;toluene
CID 66707740
ethyl acetate;toluene
CID 70093554
sodium 3-[2-(5-chloro-2-phenylmethoxyphenyl)-6-methylphenyl]benzoate
CID 23677039
1-(5-chloro-2-phenylmethoxyphenyl)propan-2-one;hydrochloride
CID 172689166
5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]pyridine-3-carboxylate
CID 18718074
N-(3-chlorophenyl)-3-ethoxy-4-phenylmethoxybenzamide
CID 2192184
ethyl 5-phenyl-3-phenylmethoxyquinoline-2-carboxylate
CID 167491875

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-phenylmethoxythiophene;ethyl acetate?
The IUPAC name of 2-(3-chlorophenyl)-3-phenylmethoxythiophene;ethyl acetate (CID 175238710) is 2-(3-chlorophenyl)-3-phenylmethoxythiophene;ethyl acetate.
What is the SMILES notation for 2-(3-chlorophenyl)-3-phenylmethoxythiophene;ethyl acetate?
The canonical SMILES for 2-(3-chlorophenyl)-3-phenylmethoxythiophene;ethyl acetate is CCOC(C)=O.Clc1cccc(-c2sccc2OCc2ccccc2)c1.
What is the InChIKey of 2-(3-chlorophenyl)-3-phenylmethoxythiophene;ethyl acetate?
The InChIKey is YZXXCBDHZAXCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClOS.C4H8O2/c18-15-8-4-7-14(11-15)17-16(9-10-20-17)19-12-13-5-2-1-3-6-13;1-3-6-4(2)5/h1-11H,12H2;3H2,1-2H3.
What are the key properties of 2-(3-chlorophenyl)-3-phenylmethoxythiophene;ethyl acetate?
2-(3-chlorophenyl)-3-phenylmethoxythiophene;ethyl acetate has a molecular weight of 388.92 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-phenylmethoxythiophene;ethyl acetate is sourced from PubChem (CID 175238710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).