2-[7-(4-hexylbenzoyl)-1-benzothiophen-5-yl]acetic acid

C23H24O3S — CID 21268728

IUPAC2-[7-(4-hexylbenzoyl)-1-benzothiophen-5-yl]acetic acid
SMILESCCCCCCc1ccc(C(=O)c2cc(CC(=O)O)cc3ccsc23)cc1
InChIInChI=1S/C23H24O3S/c1-2-3-4-5-6-16-7-9-18(10-8-16)22(26)20-14-17(15-21(24)25)13-19-11-12-27-23(19)20/h7-14H,2-6,15H2,1H3,(H,24,25)
InChIKeyDUTGFZYSBWMHRZ-UHFFFAOYSA-N
MW380.51 g/mol
LogP5.88
Rot. Bonds9

About 2-[7-(4-hexylbenzoyl)-1-benzothiophen-5-yl]acetic acid

2-[7-(4-hexylbenzoyl)-1-benzothiophen-5-yl]acetic acid (PubChem CID 21268728) has the molecular formula C23H24O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is 2-[7-(4-hexylbenzoyl)-1-benzothiophen-5-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(4-hexylbenzoyl)-1-benzothiophen-5-yl]acetic acid
PubChem CID21268728
Molecular FormulaC23H24O3S
Molecular Weight380.51 g/mol
Exact Mass380.14
IUPAC Name2-[7-(4-hexylbenzoyl)-1-benzothiophen-5-yl]acetic acid
SMILESCCCCCCc1ccc(C(=O)c2cc(CC(=O)O)cc3ccsc23)cc1
InChIInChI=1S/C23H24O3S/c1-2-3-4-5-6-16-7-9-18(10-8-16)22(26)20-14-17(15-21(24)25)13-19-11-12-27-23(19)20/h7-14H,2-6,15H2,1H3,(H,24,25)
InChIKeyDUTGFZYSBWMHRZ-UHFFFAOYSA-N
XLogP5.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.51
LogP ≤ 55.88
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

2-(3,5-dipentylphenyl)acetic acid
CID 78319081
(4-dodecylphenyl)-[6,16,18-tris(4-dodecylbenzoyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-4-yl]methanone
CID 10796603
(4-methoxyphenyl)-phenylmethanone;(4-octylphenyl)-phenylmethanone
CID 67686863
(4-hexyl-2-hydroxyphenyl)-phenylmethanone
CID 139676906
4-(4-heptylphenyl)-4-oxobutanoic acid
CID 2801472
bis[4-(4-hexylphenoxy)phenyl]methanone
CID 139804555
2-methyl-1-(4-octadecylphenyl)propan-1-one
CID 14770317
4-(4-dodecylphenyl)benzoic acid
CID 3092136
4-benzoyl-6-(3-hexyl-4-methylbenzoyl)benzene-1,3-dicarboxylic acid
CID 23586585
2-(4-methyl-3-pentadecylphenyl)acetic acid
CID 141255119
ethane;1-(4-hexadecylphenyl)ethanone
CID 144958905
(5-amino-2,4-dimethylphenyl)-(4-butylphenyl)methanone
CID 102706964

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-hexylbenzoyl)-1-benzothiophen-5-yl]acetic acid?
The IUPAC name of 2-[7-(4-hexylbenzoyl)-1-benzothiophen-5-yl]acetic acid (CID 21268728) is 2-[7-(4-hexylbenzoyl)-1-benzothiophen-5-yl]acetic acid.
What is the SMILES notation for 2-[7-(4-hexylbenzoyl)-1-benzothiophen-5-yl]acetic acid?
The canonical SMILES for 2-[7-(4-hexylbenzoyl)-1-benzothiophen-5-yl]acetic acid is CCCCCCc1ccc(C(=O)c2cc(CC(=O)O)cc3ccsc23)cc1.
What is the InChIKey of 2-[7-(4-hexylbenzoyl)-1-benzothiophen-5-yl]acetic acid?
The InChIKey is DUTGFZYSBWMHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O3S/c1-2-3-4-5-6-16-7-9-18(10-8-16)22(26)20-14-17(15-21(24)25)13-19-11-12-27-23(19)20/h7-14H,2-6,15H2,1H3,(H,24,25).
What are the key properties of 2-[7-(4-hexylbenzoyl)-1-benzothiophen-5-yl]acetic acid?
2-[7-(4-hexylbenzoyl)-1-benzothiophen-5-yl]acetic acid has a molecular weight of 380.51 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-hexylbenzoyl)-1-benzothiophen-5-yl]acetic acid is sourced from PubChem (CID 21268728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).