ethyl 3-chloro-4-[7-(5-methylthiophen-2-yl)-7-oxoheptoxy]benzoate

C21H25ClO4S — CID 10070062

IUPACethyl 3-chloro-4-[7-(5-methylthiophen-2-yl)-7-oxoheptoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCCCCCC(=O)c2ccc(C)s2)c(Cl)c1
InChIInChI=1S/C21H25ClO4S/c1-3-25-21(24)16-10-11-19(17(22)14-16)26-13-7-5-4-6-8-18(23)20-12-9-15(2)27-20/h9-12,14H,3-8,13H2,1-2H3
InChIKeyODUBYWANSRCBKA-UHFFFAOYSA-N
MW408.95 g/mol
LogP6.10
Rot. Bonds11

About ethyl 3-chloro-4-[7-(5-methylthiophen-2-yl)-7-oxoheptoxy]benzoate

ethyl 3-chloro-4-[7-(5-methylthiophen-2-yl)-7-oxoheptoxy]benzoate (PubChem CID 10070062) has the molecular formula C21H25ClO4S and a molecular weight of 408.95 g/mol. Its IUPAC name is ethyl 3-chloro-4-[7-(5-methylthiophen-2-yl)-7-oxoheptoxy]benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-4-[7-(5-methylthiophen-2-yl)-7-oxoheptoxy]benzoate
PubChem CID10070062
Molecular FormulaC21H25ClO4S
Molecular Weight408.95 g/mol
Exact Mass408.12
IUPAC Nameethyl 3-chloro-4-[7-(5-methylthiophen-2-yl)-7-oxoheptoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCCCCCC(=O)c2ccc(C)s2)c(Cl)c1
InChIInChI=1S/C21H25ClO4S/c1-3-25-21(24)16-10-11-19(17(22)14-16)26-13-7-5-4-6-8-18(23)20-12-9-15(2)27-20/h9-12,14H,3-8,13H2,1-2H3
InChIKeyODUBYWANSRCBKA-UHFFFAOYSA-N
XLogP6.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.95
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[5-(3-chloro-4-methylphenyl)-5-oxopentoxy]benzoate
CID 513084
3-chloro-4-dodecoxybenzamide
CID 172740881
6-(5-methylthiophen-2-yl)-6-oxohexanoic acid
CID 43446803
methanamine;methyl 3-chloro-4-ethoxybenzoate
CID 23512246
ethyl 4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]benzoate
CID 30270993
3-chloro-4-cyclopropyloxybenzoic acid;ethyl 3-chloro-4-cyclopropyloxybenzoate
CID 161018051
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
1-(3-chloro-4-octoxyphenyl)ethanone
CID 55223026
ethyl 3,4-bis(3-hydroxypropoxy)benzoate
CID 66647401
(6-ethoxy-6-oxohexyl) 4-amino-3-chlorobenzoate
CID 78996981
4-methoxybutyl 3-chloro-4-heptoxybenzoate;bis(4-methoxybutyl 3-chloro-4-pentoxybenzoate);2-methoxyethyl 3-chloro-4-heptoxybenzoate;2-methoxyethyl 3-chloro-4-pentoxybenzoate;6-methoxyhexyl 3-chloro-4-heptoxybenzoate;6-methoxyhexyl 3-fluoro-4-heptoxybenzoate;methyl 3-chloro-4-heptoxybenzoate;methyl 3-chloro-4-pentoxybenzoate
CID 158876862
4-(3-chloro-4-hexadecoxybenzoyl)oxybenzoic acid
CID 91941140

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4-[7-(5-methylthiophen-2-yl)-7-oxoheptoxy]benzoate?
The IUPAC name of ethyl 3-chloro-4-[7-(5-methylthiophen-2-yl)-7-oxoheptoxy]benzoate (CID 10070062) is ethyl 3-chloro-4-[7-(5-methylthiophen-2-yl)-7-oxoheptoxy]benzoate.
What is the SMILES notation for ethyl 3-chloro-4-[7-(5-methylthiophen-2-yl)-7-oxoheptoxy]benzoate?
The canonical SMILES for ethyl 3-chloro-4-[7-(5-methylthiophen-2-yl)-7-oxoheptoxy]benzoate is CCOC(=O)c1ccc(OCCCCCCC(=O)c2ccc(C)s2)c(Cl)c1.
What is the InChIKey of ethyl 3-chloro-4-[7-(5-methylthiophen-2-yl)-7-oxoheptoxy]benzoate?
The InChIKey is ODUBYWANSRCBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClO4S/c1-3-25-21(24)16-10-11-19(17(22)14-16)26-13-7-5-4-6-8-18(23)20-12-9-15(2)27-20/h9-12,14H,3-8,13H2,1-2H3.
What are the key properties of ethyl 3-chloro-4-[7-(5-methylthiophen-2-yl)-7-oxoheptoxy]benzoate?
ethyl 3-chloro-4-[7-(5-methylthiophen-2-yl)-7-oxoheptoxy]benzoate has a molecular weight of 408.95 g/mol, XLogP of 6.10, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-4-[7-(5-methylthiophen-2-yl)-7-oxoheptoxy]benzoate is sourced from PubChem (CID 10070062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).