3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylic acid

C28H22O3S — CID 90079777

IUPAC3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cc(-c3ccccc3)ccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C28H22O3S/c29-28(30)27-24(13-7-17-31-25-14-6-11-20-10-4-5-12-22(20)25)23-16-15-21(18-26(23)32-27)19-8-2-1-3-9-19/h1-6,8-12,14-16,18H,7,13,17H2,(H,29,30)
InChIKeyOKAUTWPETIKVKQ-UHFFFAOYSA-N
MW438.55 g/mol
LogP7.43
Rot. Bonds7

About 3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylic acid

3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylic acid (PubChem CID 90079777) has the molecular formula C28H22O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylic acid
PubChem CID90079777
Molecular FormulaC28H22O3S
Molecular Weight438.55 g/mol
Exact Mass438.13
IUPAC Name3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cc(-c3ccccc3)ccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C28H22O3S/c29-28(30)27-24(13-7-17-31-25-14-6-11-20-10-4-5-12-22(20)25)23-16-15-21(18-26(23)32-27)19-8-2-1-3-9-19/h1-6,8-12,14-16,18H,7,13,17H2,(H,29,30)
InChIKeyOKAUTWPETIKVKQ-UHFFFAOYSA-N
XLogP7.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 57.43
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

7-methoxy-4H,5H-naphtho[1,2-b]thiophene-2-carboxylic acid
CID 3691174
Acrylic acid derivative, 15
CID 23017746
4-[2,2-Dimethyl-4-(5-methyl-thiophen-2-yl)-2H-benzo[g]chromen-7-yl]-benzoic acid
CID 9845382
3-{2-[5-(2-Benzyloxy-phenyl)-thiophen-2-yl]-phenyl}-propionic acid
CID 10112486
7-(4-Fluoro-2,6-dimethylbenzyloxy)-4-(thiophen-3-yl)-2-naphthoic acid
CID 42628974
7-(2,6-Dimethylbenzyloxy)-4-(thiophen-3-yl)-2-naphthoic acid
CID 54581994
3-(3-(Naphthalen-1-yloxy)propyl)benzo[b]thiophene-2-carboxylic acid
CID 71545164
6-Chloro-3-(3-(naphthalen-1-yloxy)propyl)benzo[b]thiophene-2-carboxylic acid
CID 71545994
7-Chloro-3-(3-(naphthalen-1-yloxy)propyl)benzo[b]thiophene-2-carboxylic acid
CID 71545996
6-[[6-Hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]naphthalene-2-carboxylic acid
CID 129224053
7-[3-(4-Hydroxy-tetrahydro-pyran-4-yl)-benzyloxy]-4-thiophen-3-yl-3H-naphtho[2,3-c]furan-1-one
CID 15283097
methyl 4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]benzoate
CID 25058307

Frequently Asked Questions

What is the IUPAC name of 3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylic acid (CID 90079777) is 3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2cc(-c3ccccc3)ccc2c1CCCOc1cccc2ccccc12.
What is the InChIKey of 3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is OKAUTWPETIKVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O3S/c29-28(30)27-24(13-7-17-31-25-14-6-11-20-10-4-5-12-22(20)25)23-16-15-21(18-26(23)32-27)19-8-2-1-3-9-19/h1-6,8-12,14-16,18H,7,13,17H2,(H,29,30).
What are the key properties of 3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylic acid?
3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 438.55 g/mol, XLogP of 7.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 90079777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).