ethyl 4-[5-(5-methylthiophen-2-yl)pentoxy]benzoate

C19H24O3S — CID 3007752

IUPACethyl 4-[5-(5-methylthiophen-2-yl)pentoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCCCCc2ccc(C)s2)cc1
InChIInChI=1S/C19H24O3S/c1-3-21-19(20)16-9-11-17(12-10-16)22-14-6-4-5-7-18-13-8-15(2)23-18/h8-13H,3-7,14H2,1-2H3
InChIKeyKYPGUJKICRJHDT-UHFFFAOYSA-N
MW332.47 g/mol
LogP5.03
Rot. Bonds9

About ethyl 4-[5-(5-methylthiophen-2-yl)pentoxy]benzoate

ethyl 4-[5-(5-methylthiophen-2-yl)pentoxy]benzoate (PubChem CID 3007752) has the molecular formula C19H24O3S and a molecular weight of 332.47 g/mol. Its IUPAC name is ethyl 4-[5-(5-methylthiophen-2-yl)pentoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-(5-methylthiophen-2-yl)pentoxy]benzoate
PubChem CID3007752
Molecular FormulaC19H24O3S
Molecular Weight332.47 g/mol
Exact Mass332.14
IUPAC Nameethyl 4-[5-(5-methylthiophen-2-yl)pentoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCCCCc2ccc(C)s2)cc1
InChIInChI=1S/C19H24O3S/c1-3-21-19(20)16-9-11-17(12-10-16)22-14-6-4-5-7-18-13-8-15(2)23-18/h8-13H,3-7,14H2,1-2H3
InChIKeyKYPGUJKICRJHDT-UHFFFAOYSA-N
XLogP5.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.47
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4H-thieno[3,2-c]chromene-2-carboxylic acid
CID 2113888
methyl 4H-thieno[3,2-c]chromene-2-carboxylate
CID 3588737
Methyl 4-(decyloxy)benzoate
CID 3574987
Methyl 4-(octadecyloxy)benzoate
CID 4189536
Methyl 4-(hexadecyloxy)benzoate
CID 4689974
2,2,2-Trifluoro-1-(5-{[(4-methoxyphenyl)methoxy]methyl}thiophen-2-yl)ethan-1-one
CID 25023813
3-(4-Butoxyphenyl)-3-(thiophen-2-yl)propanoic acid
CID 16737695
Ethyl 4-[5-(5-chloro-2-thienyl)-5-oxo-pentoxy]benzoate
CID 490091
5-[4-(4,5-Dihydrooxazol-2-yl)phenoxy]-1-(5-methyl-2-thienyl)pentan-1-one
CID 513094
Ethyl 4-[5-(5-methyl-2-thienyl)-5-oxo-pentoxy]benzoate
CID 3007749
2-[5-(4-Methoxybenzoyl)-2-thienyl]acetic acid
CID 3509505
2,2,2-Trifluoro-1-[5-(4-methoxyphenyl)-2-thienyl]ethanone
CID 44543407

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(5-methylthiophen-2-yl)pentoxy]benzoate?
The IUPAC name of ethyl 4-[5-(5-methylthiophen-2-yl)pentoxy]benzoate (CID 3007752) is ethyl 4-[5-(5-methylthiophen-2-yl)pentoxy]benzoate.
What is the SMILES notation for ethyl 4-[5-(5-methylthiophen-2-yl)pentoxy]benzoate?
The canonical SMILES for ethyl 4-[5-(5-methylthiophen-2-yl)pentoxy]benzoate is CCOC(=O)c1ccc(OCCCCCc2ccc(C)s2)cc1.
What is the InChIKey of ethyl 4-[5-(5-methylthiophen-2-yl)pentoxy]benzoate?
The InChIKey is KYPGUJKICRJHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3S/c1-3-21-19(20)16-9-11-17(12-10-16)22-14-6-4-5-7-18-13-8-15(2)23-18/h8-13H,3-7,14H2,1-2H3.
What are the key properties of ethyl 4-[5-(5-methylthiophen-2-yl)pentoxy]benzoate?
ethyl 4-[5-(5-methylthiophen-2-yl)pentoxy]benzoate has a molecular weight of 332.47 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(5-methylthiophen-2-yl)pentoxy]benzoate is sourced from PubChem (CID 3007752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).