(2E,4E)-5-[3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]thiophen-2-yl]-3-methylpenta-2,4-dienoic acid

C25H31FO3S — CID 10938920

IUPAC(2E,4E)-5-[3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]thiophen-2-yl]-3-methylpenta-2,4-dienoic acid
SMILESCC(/C=C/c1sccc1-c1cc(C(C)C)cc(C(C)C)c1OCCCF)=C\C(=O)O
InChIInChI=1S/C25H31FO3S/c1-16(2)19-14-21(17(3)4)25(29-11-6-10-26)22(15-19)20-9-12-30-23(20)8-7-18(5)13-24(27)28/h7-9,12-17H,6,10-11H2,1-5H3,(H,27,28)/b8-7+,18-13+
InChIKeyAPFANXIWFMCXJQ-OZOLYBCPSA-N
MW430.59 g/mol
LogP7.44
Rot. Bonds10

About (2E,4E)-5-[3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]thiophen-2-yl]-3-methylpenta-2,4-dienoic acid

(2E,4E)-5-[3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]thiophen-2-yl]-3-methylpenta-2,4-dienoic acid (PubChem CID 10938920) has the molecular formula C25H31FO3S and a molecular weight of 430.59 g/mol. Its IUPAC name is (2E,4E)-5-[3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]thiophen-2-yl]-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-[3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]thiophen-2-yl]-3-methylpenta-2,4-dienoic acid
PubChem CID10938920
Molecular FormulaC25H31FO3S
Molecular Weight430.59 g/mol
Exact Mass430.20
IUPAC Name(2E,4E)-5-[3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]thiophen-2-yl]-3-methylpenta-2,4-dienoic acid
SMILESCC(/C=C/c1sccc1-c1cc(C(C)C)cc(C(C)C)c1OCCCF)=C\C(=O)O
InChIInChI=1S/C25H31FO3S/c1-16(2)19-14-21(17(3)4)25(29-11-6-10-26)22(15-19)20-9-12-30-23(20)8-7-18(5)13-24(27)28/h7-9,12-17H,6,10-11H2,1-5H3,(H,27,28)/b8-7+,18-13+
InChIKeyAPFANXIWFMCXJQ-OZOLYBCPSA-N
XLogP7.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 57.44
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]thiophen-2-yl]-3-methylpenta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-[3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]thiophen-2-yl]-3-methylpenta-2,4-dienoic acid (CID 10938920) is (2E,4E)-5-[3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]thiophen-2-yl]-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-[3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]thiophen-2-yl]-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-[3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]thiophen-2-yl]-3-methylpenta-2,4-dienoic acid is CC(/C=C/c1sccc1-c1cc(C(C)C)cc(C(C)C)c1OCCCF)=C\C(=O)O.
What is the InChIKey of (2E,4E)-5-[3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]thiophen-2-yl]-3-methylpenta-2,4-dienoic acid?
The InChIKey is APFANXIWFMCXJQ-OZOLYBCPSA-N. The full InChI is InChI=1S/C25H31FO3S/c1-16(2)19-14-21(17(3)4)25(29-11-6-10-26)22(15-19)20-9-12-30-23(20)8-7-18(5)13-24(27)28/h7-9,12-17H,6,10-11H2,1-5H3,(H,27,28)/b8-7+,18-13+.
What are the key properties of (2E,4E)-5-[3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]thiophen-2-yl]-3-methylpenta-2,4-dienoic acid?
(2E,4E)-5-[3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]thiophen-2-yl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 430.59 g/mol, XLogP of 7.44, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]thiophen-2-yl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 10938920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).