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

C29H35FO3S — CID 10073992

IUPAC(E)-3-[4-[3,5-ditert-butyl-2-(3-fluoropropoxy)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)c3OCCCF)cccc2s1
InChIInChI=1S/C29H35FO3S/c1-18(14-26(31)32)25-17-21-20(10-8-11-24(21)34-25)22-15-19(28(2,3)4)16-23(29(5,6)7)27(22)33-13-9-12-30/h8,10-11,14-17H,9,12-13H2,1-7H3,(H,31,32)/b18-14+
InChIKeyMFAMOXYOFZHOGZ-NBVRZTHBSA-N
MW482.66 g/mol
LogP8.39
Rot. Bonds7

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

(E)-3-[4-[3,5-ditert-butyl-2-(3-fluoropropoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid (PubChem CID 10073992) has the molecular formula C29H35FO3S and a molecular weight of 482.66 g/mol. Its IUPAC name is (E)-3-[4-[3,5-ditert-butyl-2-(3-fluoropropoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3,5-ditert-butyl-2-(3-fluoropropoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid
PubChem CID10073992
Molecular FormulaC29H35FO3S
Molecular Weight482.66 g/mol
Exact Mass482.23
IUPAC Name(E)-3-[4-[3,5-ditert-butyl-2-(3-fluoropropoxy)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)c3OCCCF)cccc2s1
InChIInChI=1S/C29H35FO3S/c1-18(14-26(31)32)25-17-21-20(10-8-11-24(21)34-25)22-15-19(28(2,3)4)16-23(29(5,6)7)27(22)33-13-9-12-30/h8,10-11,14-17H,9,12-13H2,1-7H3,(H,31,32)/b18-14+
InChIKeyMFAMOXYOFZHOGZ-NBVRZTHBSA-N
XLogP8.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-fluoropropoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[4-[3,5-ditert-butyl-2-(3-fluoropropoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid (CID 10073992) is (E)-3-[4-[3,5-ditert-butyl-2-(3-fluoropropoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3,5-ditert-butyl-2-(3-fluoropropoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3,5-ditert-butyl-2-(3-fluoropropoxy)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)c3OCCCF)cccc2s1.
What is the InChIKey of (E)-3-[4-[3,5-ditert-butyl-2-(3-fluoropropoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
The InChIKey is MFAMOXYOFZHOGZ-NBVRZTHBSA-N. The full InChI is InChI=1S/C29H35FO3S/c1-18(14-26(31)32)25-17-21-20(10-8-11-24(21)34-25)22-15-19(28(2,3)4)16-23(29(5,6)7)27(22)33-13-9-12-30/h8,10-11,14-17H,9,12-13H2,1-7H3,(H,31,32)/b18-14+.
What are the key properties of (E)-3-[4-[3,5-ditert-butyl-2-(3-fluoropropoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
(E)-3-[4-[3,5-ditert-butyl-2-(3-fluoropropoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid has a molecular weight of 482.66 g/mol, XLogP of 8.39, 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-fluoropropoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid is sourced from PubChem (CID 10073992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).