(E)-3-[4-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzothiophen-2-yl]but-2-enoic acid

C27H32O3S — CID 10137940

IUPAC(E)-3-[4-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzothiophen-2-yl]but-2-enoic acid
SMILESCCCOc1c(-c2cccc3sc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C27H32O3S/c1-7-11-30-27-21(17(4)5)13-19(16(2)3)14-23(27)20-9-8-10-24-22(20)15-25(31-24)18(6)12-26(28)29/h8-10,12-17H,7,11H2,1-6H3,(H,28,29)/b18-12+
InChIKeyQLLJNZNWZIPIAL-LDADJPATSA-N
MW436.62 g/mol
LogP8.09
Rot. Bonds8

About (E)-3-[4-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzothiophen-2-yl]but-2-enoic acid

(E)-3-[4-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzothiophen-2-yl]but-2-enoic acid (PubChem CID 10137940) has the molecular formula C27H32O3S and a molecular weight of 436.62 g/mol. Its IUPAC name is (E)-3-[4-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzothiophen-2-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzothiophen-2-yl]but-2-enoic acid
PubChem CID10137940
Molecular FormulaC27H32O3S
Molecular Weight436.62 g/mol
Exact Mass436.21
IUPAC Name(E)-3-[4-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzothiophen-2-yl]but-2-enoic acid
SMILESCCCOc1c(-c2cccc3sc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C27H32O3S/c1-7-11-30-27-21(17(4)5)13-19(16(2)3)14-23(27)20-9-8-10-24-22(20)15-25(31-24)18(6)12-26(28)29/h8-10,12-17H,7,11H2,1-6H3,(H,28,29)/b18-12+
InChIKeyQLLJNZNWZIPIAL-LDADJPATSA-N
XLogP8.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.62
LogP ≤ 58.09
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-di(propan-2-yl)-2-propoxyphenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[4-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzothiophen-2-yl]but-2-enoic acid (CID 10137940) is (E)-3-[4-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzothiophen-2-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzothiophen-2-yl]but-2-enoic acid is CCCOc1c(-c2cccc3sc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C.
What is the InChIKey of (E)-3-[4-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
The InChIKey is QLLJNZNWZIPIAL-LDADJPATSA-N. The full InChI is InChI=1S/C27H32O3S/c1-7-11-30-27-21(17(4)5)13-19(16(2)3)14-23(27)20-9-8-10-24-22(20)15-25(31-24)18(6)12-26(28)29/h8-10,12-17H,7,11H2,1-6H3,(H,28,29)/b18-12+.
What are the key properties of (E)-3-[4-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
(E)-3-[4-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzothiophen-2-yl]but-2-enoic acid has a molecular weight of 436.62 g/mol, XLogP of 8.09, 8 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-di(propan-2-yl)-2-propoxyphenyl]-1-benzothiophen-2-yl]but-2-enoic acid is sourced from PubChem (CID 10137940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).