4-[2-(4-hexoxyphenyl)-2,3-dihydrothiophen-5-yl]benzoic acid

C23H26O3S — CID 70877042

IUPAC4-[2-(4-hexoxyphenyl)-2,3-dihydrothiophen-5-yl]benzoic acid
SMILESCCCCCCOc1ccc(C2CC=C(c3ccc(C(=O)O)cc3)S2)cc1
InChIInChI=1S/C23H26O3S/c1-2-3-4-5-16-26-20-12-10-18(11-13-20)22-15-14-21(27-22)17-6-8-19(9-7-17)23(24)25/h6-14,22H,2-5,15-16H2,1H3,(H,24,25)
InChIKeyGWLNQKWYNFALDW-UHFFFAOYSA-N
MW382.53 g/mol
LogP6.56
Rot. Bonds9

About 4-[2-(4-hexoxyphenyl)-2,3-dihydrothiophen-5-yl]benzoic acid

4-[2-(4-hexoxyphenyl)-2,3-dihydrothiophen-5-yl]benzoic acid (PubChem CID 70877042) has the molecular formula C23H26O3S and a molecular weight of 382.53 g/mol. Its IUPAC name is 4-[2-(4-hexoxyphenyl)-2,3-dihydrothiophen-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-hexoxyphenyl)-2,3-dihydrothiophen-5-yl]benzoic acid
PubChem CID70877042
Molecular FormulaC23H26O3S
Molecular Weight382.53 g/mol
Exact Mass382.16
IUPAC Name4-[2-(4-hexoxyphenyl)-2,3-dihydrothiophen-5-yl]benzoic acid
SMILESCCCCCCOc1ccc(C2CC=C(c3ccc(C(=O)O)cc3)S2)cc1
InChIInChI=1S/C23H26O3S/c1-2-3-4-5-16-26-20-12-10-18(11-13-20)22-15-14-21(27-22)17-6-8-19(9-7-17)23(24)25/h6-14,22H,2-5,15-16H2,1H3,(H,24,25)
InChIKeyGWLNQKWYNFALDW-UHFFFAOYSA-N
XLogP6.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 71245003

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hexoxyphenyl)-2,3-dihydrothiophen-5-yl]benzoic acid?
The IUPAC name of 4-[2-(4-hexoxyphenyl)-2,3-dihydrothiophen-5-yl]benzoic acid (CID 70877042) is 4-[2-(4-hexoxyphenyl)-2,3-dihydrothiophen-5-yl]benzoic acid.
What is the SMILES notation for 4-[2-(4-hexoxyphenyl)-2,3-dihydrothiophen-5-yl]benzoic acid?
The canonical SMILES for 4-[2-(4-hexoxyphenyl)-2,3-dihydrothiophen-5-yl]benzoic acid is CCCCCCOc1ccc(C2CC=C(c3ccc(C(=O)O)cc3)S2)cc1.
What is the InChIKey of 4-[2-(4-hexoxyphenyl)-2,3-dihydrothiophen-5-yl]benzoic acid?
The InChIKey is GWLNQKWYNFALDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O3S/c1-2-3-4-5-16-26-20-12-10-18(11-13-20)22-15-14-21(27-22)17-6-8-19(9-7-17)23(24)25/h6-14,22H,2-5,15-16H2,1H3,(H,24,25).
What are the key properties of 4-[2-(4-hexoxyphenyl)-2,3-dihydrothiophen-5-yl]benzoic acid?
4-[2-(4-hexoxyphenyl)-2,3-dihydrothiophen-5-yl]benzoic acid has a molecular weight of 382.53 g/mol, XLogP of 6.56, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hexoxyphenyl)-2,3-dihydrothiophen-5-yl]benzoic acid is sourced from PubChem (CID 70877042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).