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

C18H20O4S — CID 3007757

IUPACethyl 4-[4-(5-methylthiophen-2-yl)-4-oxobutoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCCC(=O)c2ccc(C)s2)cc1
InChIInChI=1S/C18H20O4S/c1-3-21-18(20)14-7-9-15(10-8-14)22-12-4-5-16(19)17-11-6-13(2)23-17/h6-11H,3-5,12H2,1-2H3
InChIKeyHCMZGQNQDRAYEY-UHFFFAOYSA-N
MW332.42 g/mol
LogP4.28
Rot. Bonds8

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

ethyl 4-[4-(5-methylthiophen-2-yl)-4-oxobutoxy]benzoate (PubChem CID 3007757) has the molecular formula C18H20O4S and a molecular weight of 332.42 g/mol. Its IUPAC name is ethyl 4-[4-(5-methylthiophen-2-yl)-4-oxobutoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(5-methylthiophen-2-yl)-4-oxobutoxy]benzoate
PubChem CID3007757
Molecular FormulaC18H20O4S
Molecular Weight332.42 g/mol
Exact Mass332.11
IUPAC Nameethyl 4-[4-(5-methylthiophen-2-yl)-4-oxobutoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCCC(=O)c2ccc(C)s2)cc1
InChIInChI=1S/C18H20O4S/c1-3-21-18(20)14-7-9-15(10-8-14)22-12-4-5-16(19)17-11-6-13(2)23-17/h6-11H,3-5,12H2,1-2H3
InChIKeyHCMZGQNQDRAYEY-UHFFFAOYSA-N
XLogP4.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 54.28
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

methyl 4H-thieno[3,2-c]chromene-2-carboxylate
CID 3588737
4-Formyl-2-methoxyphenyl thiophene-2-carboxylate
CID 776772
2,2,2-Trifluoro-1-(5-{[(4-methoxyphenyl)methoxy]methyl}thiophen-2-yl)ethan-1-one
CID 25023813
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl thiophene-2-carboxylate
CID 596162
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
4-[3-(3-Acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one
CID 6540239
2,2,2-Trifluoro-1-[5-(4-methoxyphenyl)-2-thienyl]ethanone
CID 44543407
methyl 5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxylate
CID 57414133
Ethyl 6-methoxybenzo[b]thiophene-2-carboxylate
CID 11831419

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(5-methylthiophen-2-yl)-4-oxobutoxy]benzoate?
The IUPAC name of ethyl 4-[4-(5-methylthiophen-2-yl)-4-oxobutoxy]benzoate (CID 3007757) is ethyl 4-[4-(5-methylthiophen-2-yl)-4-oxobutoxy]benzoate.
What is the SMILES notation for ethyl 4-[4-(5-methylthiophen-2-yl)-4-oxobutoxy]benzoate?
The canonical SMILES for ethyl 4-[4-(5-methylthiophen-2-yl)-4-oxobutoxy]benzoate is CCOC(=O)c1ccc(OCCCC(=O)c2ccc(C)s2)cc1.
What is the InChIKey of ethyl 4-[4-(5-methylthiophen-2-yl)-4-oxobutoxy]benzoate?
The InChIKey is HCMZGQNQDRAYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4S/c1-3-21-18(20)14-7-9-15(10-8-14)22-12-4-5-16(19)17-11-6-13(2)23-17/h6-11H,3-5,12H2,1-2H3.
What are the key properties of ethyl 4-[4-(5-methylthiophen-2-yl)-4-oxobutoxy]benzoate?
ethyl 4-[4-(5-methylthiophen-2-yl)-4-oxobutoxy]benzoate has a molecular weight of 332.42 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(5-methylthiophen-2-yl)-4-oxobutoxy]benzoate is sourced from PubChem (CID 3007757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).