methyl 5-(2-chloro-4-fluorophenyl)-4-[4-[3-(oxan-2-yloxy)propoxy]phenyl]thiophene-2-carboxylate

C26H26ClFO5S — CID 67299344

IUPACmethyl 5-(2-chloro-4-fluorophenyl)-4-[4-[3-(oxan-2-yloxy)propoxy]phenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(OCCCOC3CCCCO3)cc2)c(-c2ccc(F)cc2Cl)s1
InChIInChI=1S/C26H26ClFO5S/c1-30-26(29)23-16-21(25(34-23)20-11-8-18(28)15-22(20)27)17-6-9-19(10-7-17)31-13-4-14-33-24-5-2-3-12-32-24/h6-11,15-16,24H,2-5,12-14H2,1H3
InChIKeyZENSUQPCBZSTMM-UHFFFAOYSA-N
MW505.01 g/mol
LogP6.97
Rot. Bonds9

About methyl 5-(2-chloro-4-fluorophenyl)-4-[4-[3-(oxan-2-yloxy)propoxy]phenyl]thiophene-2-carboxylate

methyl 5-(2-chloro-4-fluorophenyl)-4-[4-[3-(oxan-2-yloxy)propoxy]phenyl]thiophene-2-carboxylate (PubChem CID 67299344) has the molecular formula C26H26ClFO5S and a molecular weight of 505.01 g/mol. Its IUPAC name is methyl 5-(2-chloro-4-fluorophenyl)-4-[4-[3-(oxan-2-yloxy)propoxy]phenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-chloro-4-fluorophenyl)-4-[4-[3-(oxan-2-yloxy)propoxy]phenyl]thiophene-2-carboxylate
PubChem CID67299344
Molecular FormulaC26H26ClFO5S
Molecular Weight505.01 g/mol
Exact Mass504.12
IUPAC Namemethyl 5-(2-chloro-4-fluorophenyl)-4-[4-[3-(oxan-2-yloxy)propoxy]phenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(OCCCOC3CCCCO3)cc2)c(-c2ccc(F)cc2Cl)s1
InChIInChI=1S/C26H26ClFO5S/c1-30-26(29)23-16-21(25(34-23)20-11-8-18(28)15-22(20)27)17-6-9-19(10-7-17)31-13-4-14-33-24-5-2-3-12-32-24/h6-11,15-16,24H,2-5,12-14H2,1H3
InChIKeyZENSUQPCBZSTMM-UHFFFAOYSA-N
XLogP6.97
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.01
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-chloro-4-fluorophenyl)-4-[4-[3-(oxan-2-yloxy)propoxy]phenyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-(2-chloro-4-fluorophenyl)-4-[4-[3-(oxan-2-yloxy)propoxy]phenyl]thiophene-2-carboxylate (CID 67299344) is methyl 5-(2-chloro-4-fluorophenyl)-4-[4-[3-(oxan-2-yloxy)propoxy]phenyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(2-chloro-4-fluorophenyl)-4-[4-[3-(oxan-2-yloxy)propoxy]phenyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(2-chloro-4-fluorophenyl)-4-[4-[3-(oxan-2-yloxy)propoxy]phenyl]thiophene-2-carboxylate is COC(=O)c1cc(-c2ccc(OCCCOC3CCCCO3)cc2)c(-c2ccc(F)cc2Cl)s1.
What is the InChIKey of methyl 5-(2-chloro-4-fluorophenyl)-4-[4-[3-(oxan-2-yloxy)propoxy]phenyl]thiophene-2-carboxylate?
The InChIKey is ZENSUQPCBZSTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFO5S/c1-30-26(29)23-16-21(25(34-23)20-11-8-18(28)15-22(20)27)17-6-9-19(10-7-17)31-13-4-14-33-24-5-2-3-12-32-24/h6-11,15-16,24H,2-5,12-14H2,1H3.
What are the key properties of methyl 5-(2-chloro-4-fluorophenyl)-4-[4-[3-(oxan-2-yloxy)propoxy]phenyl]thiophene-2-carboxylate?
methyl 5-(2-chloro-4-fluorophenyl)-4-[4-[3-(oxan-2-yloxy)propoxy]phenyl]thiophene-2-carboxylate has a molecular weight of 505.01 g/mol, XLogP of 6.97, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-chloro-4-fluorophenyl)-4-[4-[3-(oxan-2-yloxy)propoxy]phenyl]thiophene-2-carboxylate is sourced from PubChem (CID 67299344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).