methyl 2-[3-(2,3-difluorophenyl)-5-(3-methoxypropyl)thiophen-2-yl]benzoate

C22H20F2O3S — CID 155683775

IUPACmethyl 2-[3-(2,3-difluorophenyl)-5-(3-methoxypropyl)thiophen-2-yl]benzoate
SMILESCOCCCc1cc(-c2cccc(F)c2F)c(-c2ccccc2C(=O)OC)s1
InChIInChI=1S/C22H20F2O3S/c1-26-12-6-7-14-13-18(15-10-5-11-19(23)20(15)24)21(28-14)16-8-3-4-9-17(16)22(25)27-2/h3-5,8-11,13H,6-7,12H2,1-2H3
InChIKeyFKCMIQMJFNXZNC-UHFFFAOYSA-N
MW402.46 g/mol
LogP5.73
Rot. Bonds7

About methyl 2-[3-(2,3-difluorophenyl)-5-(3-methoxypropyl)thiophen-2-yl]benzoate

methyl 2-[3-(2,3-difluorophenyl)-5-(3-methoxypropyl)thiophen-2-yl]benzoate (PubChem CID 155683775) has the molecular formula C22H20F2O3S and a molecular weight of 402.46 g/mol. Its IUPAC name is methyl 2-[3-(2,3-difluorophenyl)-5-(3-methoxypropyl)thiophen-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(2,3-difluorophenyl)-5-(3-methoxypropyl)thiophen-2-yl]benzoate
PubChem CID155683775
Molecular FormulaC22H20F2O3S
Molecular Weight402.46 g/mol
Exact Mass402.11
IUPAC Namemethyl 2-[3-(2,3-difluorophenyl)-5-(3-methoxypropyl)thiophen-2-yl]benzoate
SMILESCOCCCc1cc(-c2cccc(F)c2F)c(-c2ccccc2C(=O)OC)s1
InChIInChI=1S/C22H20F2O3S/c1-26-12-6-7-14-13-18(15-10-5-11-19(23)20(15)24)21(28-14)16-8-3-4-9-17(16)22(25)27-2/h3-5,8-11,13H,6-7,12H2,1-2H3
InChIKeyFKCMIQMJFNXZNC-UHFFFAOYSA-N
XLogP5.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 55.73
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

methyl 2-[5-bromo-3-(2-fluorophenyl)thiophen-2-yl]benzoate
CID 155683882
methyl 2-(2,3-difluorophenyl)-4,5-difluorobenzoate
CID 134635154
2,3-difluoro-N-(3-methoxypropyl)benzamide
CID 62650844
methyl 2-(2,3-difluorophenyl)-5-fluorobenzoate
CID 134635148
methyl 5-(2,3-difluorophenyl)-2-fluorobenzoate
CID 134635149
3-methoxypropyl 2-fluorobenzoate
CID 63297243
2,3-difluoro-N,N-bis(2-methoxyethyl)benzamide
CID 62661170
methyl 4-chloro-2-(2,3-difluorophenyl)-1,3-thiazole-5-carboxylate
CID 79078795
methyl 2-(3-fluoro-4-methylphenyl)benzoate
CID 15129923
2,3-difluoro-N-[[2-(methoxymethyl)phenyl]methyl]benzamide
CID 62649576
N-(1-bromo-3-methoxypropan-2-yl)-2,3-difluorobenzamide
CID 106183792
N-(1-amino-3-methoxypropan-2-yl)-2,3-difluorobenzamide
CID 106180175

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2,3-difluorophenyl)-5-(3-methoxypropyl)thiophen-2-yl]benzoate?
The IUPAC name of methyl 2-[3-(2,3-difluorophenyl)-5-(3-methoxypropyl)thiophen-2-yl]benzoate (CID 155683775) is methyl 2-[3-(2,3-difluorophenyl)-5-(3-methoxypropyl)thiophen-2-yl]benzoate.
What is the SMILES notation for methyl 2-[3-(2,3-difluorophenyl)-5-(3-methoxypropyl)thiophen-2-yl]benzoate?
The canonical SMILES for methyl 2-[3-(2,3-difluorophenyl)-5-(3-methoxypropyl)thiophen-2-yl]benzoate is COCCCc1cc(-c2cccc(F)c2F)c(-c2ccccc2C(=O)OC)s1.
What is the InChIKey of methyl 2-[3-(2,3-difluorophenyl)-5-(3-methoxypropyl)thiophen-2-yl]benzoate?
The InChIKey is FKCMIQMJFNXZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2O3S/c1-26-12-6-7-14-13-18(15-10-5-11-19(23)20(15)24)21(28-14)16-8-3-4-9-17(16)22(25)27-2/h3-5,8-11,13H,6-7,12H2,1-2H3.
What are the key properties of methyl 2-[3-(2,3-difluorophenyl)-5-(3-methoxypropyl)thiophen-2-yl]benzoate?
methyl 2-[3-(2,3-difluorophenyl)-5-(3-methoxypropyl)thiophen-2-yl]benzoate has a molecular weight of 402.46 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2,3-difluorophenyl)-5-(3-methoxypropyl)thiophen-2-yl]benzoate is sourced from PubChem (CID 155683775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).