(E)-3-[3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-5-yl]but-2-enoic acid

C27H31FO3S — CID 10115123

IUPAC(E)-3-[3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-5-yl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccc2scc(-c3cc(C(C)C)cc(C(C)C)c3OCCCF)c2c1
InChIInChI=1S/C27H31FO3S/c1-16(2)20-13-21(17(3)4)27(31-10-6-9-28)23(14-20)24-15-32-25-8-7-19(12-22(24)25)18(5)11-26(29)30/h7-8,11-17H,6,9-10H2,1-5H3,(H,29,30)/b18-11+
InChIKeyXRDUYAHKXLABIN-WOJGMQOQSA-N
MW454.61 g/mol
LogP8.04
Rot. Bonds9

About (E)-3-[3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-5-yl]but-2-enoic acid

(E)-3-[3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-5-yl]but-2-enoic acid (PubChem CID 10115123) has the molecular formula C27H31FO3S and a molecular weight of 454.61 g/mol. Its IUPAC name is (E)-3-[3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-5-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-5-yl]but-2-enoic acid
PubChem CID10115123
Molecular FormulaC27H31FO3S
Molecular Weight454.61 g/mol
Exact Mass454.20
IUPAC Name(E)-3-[3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-5-yl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccc2scc(-c3cc(C(C)C)cc(C(C)C)c3OCCCF)c2c1
InChIInChI=1S/C27H31FO3S/c1-16(2)20-13-21(17(3)4)27(31-10-6-9-28)23(14-20)24-15-32-25-8-7-19(12-22(24)25)18(5)11-26(29)30/h7-8,11-17H,6,9-10H2,1-5H3,(H,29,30)/b18-11+
InChIKeyXRDUYAHKXLABIN-WOJGMQOQSA-N
XLogP8.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 58.04
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-[3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-5-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-5-yl]but-2-enoic acid (CID 10115123) is (E)-3-[3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-5-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-5-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-5-yl]but-2-enoic acid is C/C(=C\C(=O)O)c1ccc2scc(-c3cc(C(C)C)cc(C(C)C)c3OCCCF)c2c1.
What is the InChIKey of (E)-3-[3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-5-yl]but-2-enoic acid?
The InChIKey is XRDUYAHKXLABIN-WOJGMQOQSA-N. The full InChI is InChI=1S/C27H31FO3S/c1-16(2)20-13-21(17(3)4)27(31-10-6-9-28)23(14-20)24-15-32-25-8-7-19(12-22(24)25)18(5)11-26(29)30/h7-8,11-17H,6,9-10H2,1-5H3,(H,29,30)/b18-11+.
What are the key properties of (E)-3-[3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-5-yl]but-2-enoic acid?
(E)-3-[3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-5-yl]but-2-enoic acid has a molecular weight of 454.61 g/mol, XLogP of 8.04, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-5-yl]but-2-enoic acid is sourced from PubChem (CID 10115123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).