methyl 5-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]thiophene-2-carboxylate

C29H29F3O3S — CID 59356046

IUPACmethyl 5-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]thiophene-2-carboxylate
SMILESC=CCC(CC=C)(COc1cc(C)c(-c2ccc(C(F)(F)F)cc2)c(C)c1)c1ccc(C(=O)OC)s1
InChIInChI=1S/C29H29F3O3S/c1-6-14-28(15-7-2,25-13-12-24(36-25)27(33)34-5)18-35-23-16-19(3)26(20(4)17-23)21-8-10-22(11-9-21)29(30,31)32/h6-13,16-17H,1-2,14-15,18H2,3-5H3
InChIKeyAFBBKFYLCJPGJC-UHFFFAOYSA-N
MW514.61 g/mol
LogP8.31
Rot. Bonds10

About methyl 5-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]thiophene-2-carboxylate

methyl 5-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]thiophene-2-carboxylate (PubChem CID 59356046) has the molecular formula C29H29F3O3S and a molecular weight of 514.61 g/mol. Its IUPAC name is methyl 5-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]thiophene-2-carboxylate
PubChem CID59356046
Molecular FormulaC29H29F3O3S
Molecular Weight514.61 g/mol
Exact Mass514.18
IUPAC Namemethyl 5-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]thiophene-2-carboxylate
SMILESC=CCC(CC=C)(COc1cc(C)c(-c2ccc(C(F)(F)F)cc2)c(C)c1)c1ccc(C(=O)OC)s1
InChIInChI=1S/C29H29F3O3S/c1-6-14-28(15-7-2,25-13-12-24(36-25)27(33)34-5)18-35-23-16-19(3)26(20(4)17-23)21-8-10-22(11-9-21)29(30,31)32/h6-13,16-17H,1-2,14-15,18H2,3-5H3
InChIKeyAFBBKFYLCJPGJC-UHFFFAOYSA-N
XLogP8.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]thiophene-2-carboxylate (CID 59356046) is methyl 5-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]thiophene-2-carboxylate is C=CCC(CC=C)(COc1cc(C)c(-c2ccc(C(F)(F)F)cc2)c(C)c1)c1ccc(C(=O)OC)s1.
What is the InChIKey of methyl 5-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]thiophene-2-carboxylate?
The InChIKey is AFBBKFYLCJPGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3O3S/c1-6-14-28(15-7-2,25-13-12-24(36-25)27(33)34-5)18-35-23-16-19(3)26(20(4)17-23)21-8-10-22(11-9-21)29(30,31)32/h6-13,16-17H,1-2,14-15,18H2,3-5H3.
What are the key properties of methyl 5-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]thiophene-2-carboxylate?
methyl 5-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]thiophene-2-carboxylate has a molecular weight of 514.61 g/mol, XLogP of 8.31, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]thiophene-2-carboxylate is sourced from PubChem (CID 59356046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).