(E)-3-[4-[3,5-ditert-butyl-2-(3,3-difluoropropoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid

C29H34F2O3S — CID 10207221

IUPAC(E)-3-[4-[3,5-ditert-butyl-2-(3,3-difluoropropoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCCC(F)F)cccc2s1
InChIInChI=1S/C29H34F2O3S/c1-17(13-26(32)33)24-16-20-19(9-8-10-23(20)35-24)21-14-18(28(2,3)4)15-22(29(5,6)7)27(21)34-12-11-25(30)31/h8-10,13-16,25H,11-12H2,1-7H3,(H,32,33)/b17-13+
InChIKeyJLAHIRHKOIBLKL-GHRIWEEISA-N
MW500.65 g/mol
LogP8.69
Rot. Bonds7

About (E)-3-[4-[3,5-ditert-butyl-2-(3,3-difluoropropoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid

(E)-3-[4-[3,5-ditert-butyl-2-(3,3-difluoropropoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid (PubChem CID 10207221) has the molecular formula C29H34F2O3S and a molecular weight of 500.65 g/mol. Its IUPAC name is (E)-3-[4-[3,5-ditert-butyl-2-(3,3-difluoropropoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3,5-ditert-butyl-2-(3,3-difluoropropoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid
PubChem CID10207221
Molecular FormulaC29H34F2O3S
Molecular Weight500.65 g/mol
Exact Mass500.22
IUPAC Name(E)-3-[4-[3,5-ditert-butyl-2-(3,3-difluoropropoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCCC(F)F)cccc2s1
InChIInChI=1S/C29H34F2O3S/c1-17(13-26(32)33)24-16-20-19(9-8-10-23(20)35-24)21-14-18(28(2,3)4)15-22(29(5,6)7)27(21)34-12-11-25(30)31/h8-10,13-16,25H,11-12H2,1-7H3,(H,32,33)/b17-13+
InChIKeyJLAHIRHKOIBLKL-GHRIWEEISA-N
XLogP8.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.65
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3,5-ditert-butyl-2-(3,3-difluoropropoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[4-[3,5-ditert-butyl-2-(3,3-difluoropropoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid (CID 10207221) is (E)-3-[4-[3,5-ditert-butyl-2-(3,3-difluoropropoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3,5-ditert-butyl-2-(3,3-difluoropropoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3,5-ditert-butyl-2-(3,3-difluoropropoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid is C/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCCC(F)F)cccc2s1.
What is the InChIKey of (E)-3-[4-[3,5-ditert-butyl-2-(3,3-difluoropropoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
The InChIKey is JLAHIRHKOIBLKL-GHRIWEEISA-N. The full InChI is InChI=1S/C29H34F2O3S/c1-17(13-26(32)33)24-16-20-19(9-8-10-23(20)35-24)21-14-18(28(2,3)4)15-22(29(5,6)7)27(21)34-12-11-25(30)31/h8-10,13-16,25H,11-12H2,1-7H3,(H,32,33)/b17-13+.
What are the key properties of (E)-3-[4-[3,5-ditert-butyl-2-(3,3-difluoropropoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
(E)-3-[4-[3,5-ditert-butyl-2-(3,3-difluoropropoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid has a molecular weight of 500.65 g/mol, XLogP of 8.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3,5-ditert-butyl-2-(3,3-difluoropropoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid is sourced from PubChem (CID 10207221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).