5-[6-[(2,4-dichlorophenyl)methoxy]-1-benzothiophen-3-yl]-4-oxopentanoic acid

C20H16Cl2O4S — CID 162168859

IUPAC5-[6-[(2,4-dichlorophenyl)methoxy]-1-benzothiophen-3-yl]-4-oxopentanoic acid
SMILESO=C(O)CCC(=O)Cc1csc2cc(OCc3ccc(Cl)cc3Cl)ccc12
InChIInChI=1S/C20H16Cl2O4S/c21-14-2-1-12(18(22)8-14)10-26-16-4-5-17-13(11-27-19(17)9-16)7-15(23)3-6-20(24)25/h1-2,4-5,8-9,11H,3,6-7,10H2,(H,24,25)
InChIKeyZNMWZFIQJTVLAG-UHFFFAOYSA-N
MW423.32 g/mol
LogP5.76
Rot. Bonds8

About 5-[6-[(2,4-dichlorophenyl)methoxy]-1-benzothiophen-3-yl]-4-oxopentanoic acid

5-[6-[(2,4-dichlorophenyl)methoxy]-1-benzothiophen-3-yl]-4-oxopentanoic acid (PubChem CID 162168859) has the molecular formula C20H16Cl2O4S and a molecular weight of 423.32 g/mol. Its IUPAC name is 5-[6-[(2,4-dichlorophenyl)methoxy]-1-benzothiophen-3-yl]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-[6-[(2,4-dichlorophenyl)methoxy]-1-benzothiophen-3-yl]-4-oxopentanoic acid
PubChem CID162168859
Molecular FormulaC20H16Cl2O4S
Molecular Weight423.32 g/mol
Exact Mass422.01
IUPAC Name5-[6-[(2,4-dichlorophenyl)methoxy]-1-benzothiophen-3-yl]-4-oxopentanoic acid
SMILESO=C(O)CCC(=O)Cc1csc2cc(OCc3ccc(Cl)cc3Cl)ccc12
InChIInChI=1S/C20H16Cl2O4S/c21-14-2-1-12(18(22)8-14)10-26-16-4-5-17-13(11-27-19(17)9-16)7-15(23)3-6-20(24)25/h1-2,4-5,8-9,11H,3,6-7,10H2,(H,24,25)
InChIKeyZNMWZFIQJTVLAG-UHFFFAOYSA-N
XLogP5.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.32
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-[(2,4-dichlorophenyl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid
CID 118656147
methyl 2-[6-[(2,4-dichlorophenyl)methoxy]-4-ethenyl-1-benzothiophen-3-yl]acetate
CID 71721659
(4-chlorophenyl)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methanone
CID 3914147
3-(phenoxymethyl)-1-benzothiophene-6-carboxylic acid
CID 117178205
6-[(2,4-dichlorophenyl)methoxy]-N-(2-methoxyethyl)-3-(methoxymethoxy)-1-benzothiophene-2-carboxamide
CID 118656102
ethyl 2-[6-[(4-chloro-2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetate
CID 118667040
2-[6-[(4,7-dimethyl-5-methylidenecyclohepta-1,3,6-trien-1-yl)methoxy]-1-benzothiophen-3-yl]acetic acid
CID 123759274
3-[(6-chloro-1-benzothiophen-3-yl)methoxy]pyridine
CID 117178145
2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzoic acid
CID 63744829
methyl 4-[3-[(2,4-dichlorophenyl)methoxy]phenoxy]butanoate
CID 123685242
1-[(4-tert-butylphenoxy)methyl]-2,4-dichlorobenzene
CID 60627955
2-[6-[(2,4-dihydroxyphenyl)methoxy]-1-benzothiophen-3-yl]-N-methylsulfonylacetamide
CID 123709562

Frequently Asked Questions

What is the IUPAC name of 5-[6-[(2,4-dichlorophenyl)methoxy]-1-benzothiophen-3-yl]-4-oxopentanoic acid?
The IUPAC name of 5-[6-[(2,4-dichlorophenyl)methoxy]-1-benzothiophen-3-yl]-4-oxopentanoic acid (CID 162168859) is 5-[6-[(2,4-dichlorophenyl)methoxy]-1-benzothiophen-3-yl]-4-oxopentanoic acid.
What is the SMILES notation for 5-[6-[(2,4-dichlorophenyl)methoxy]-1-benzothiophen-3-yl]-4-oxopentanoic acid?
The canonical SMILES for 5-[6-[(2,4-dichlorophenyl)methoxy]-1-benzothiophen-3-yl]-4-oxopentanoic acid is O=C(O)CCC(=O)Cc1csc2cc(OCc3ccc(Cl)cc3Cl)ccc12.
What is the InChIKey of 5-[6-[(2,4-dichlorophenyl)methoxy]-1-benzothiophen-3-yl]-4-oxopentanoic acid?
The InChIKey is ZNMWZFIQJTVLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2O4S/c21-14-2-1-12(18(22)8-14)10-26-16-4-5-17-13(11-27-19(17)9-16)7-15(23)3-6-20(24)25/h1-2,4-5,8-9,11H,3,6-7,10H2,(H,24,25).
What are the key properties of 5-[6-[(2,4-dichlorophenyl)methoxy]-1-benzothiophen-3-yl]-4-oxopentanoic acid?
5-[6-[(2,4-dichlorophenyl)methoxy]-1-benzothiophen-3-yl]-4-oxopentanoic acid has a molecular weight of 423.32 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(2,4-dichlorophenyl)methoxy]-1-benzothiophen-3-yl]-4-oxopentanoic acid is sourced from PubChem (CID 162168859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).