4-thiophen-3-yl-7-[(2,4,6-trifluorophenyl)methoxy]naphthalene-2-carboxylic acid

C22H13F3O3S — CID 42630689

IUPAC4-thiophen-3-yl-7-[(2,4,6-trifluorophenyl)methoxy]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccsc2)c2ccc(OCc3c(F)cc(F)cc3F)cc2c1
InChIInChI=1S/C22H13F3O3S/c23-15-8-20(24)19(21(25)9-15)10-28-16-1-2-17-13(6-16)5-14(22(26)27)7-18(17)12-3-4-29-11-12/h1-9,11H,10H2,(H,26,27)
InChIKeyGEIXUIQIFMLTDI-UHFFFAOYSA-N
MW414.40 g/mol
LogP6.26
Rot. Bonds5

About 4-thiophen-3-yl-7-[(2,4,6-trifluorophenyl)methoxy]naphthalene-2-carboxylic acid

4-thiophen-3-yl-7-[(2,4,6-trifluorophenyl)methoxy]naphthalene-2-carboxylic acid (PubChem CID 42630689) has the molecular formula C22H13F3O3S and a molecular weight of 414.40 g/mol. Its IUPAC name is 4-thiophen-3-yl-7-[(2,4,6-trifluorophenyl)methoxy]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-thiophen-3-yl-7-[(2,4,6-trifluorophenyl)methoxy]naphthalene-2-carboxylic acid
PubChem CID42630689
Molecular FormulaC22H13F3O3S
Molecular Weight414.40 g/mol
Exact Mass414.05
IUPAC Name4-thiophen-3-yl-7-[(2,4,6-trifluorophenyl)methoxy]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccsc2)c2ccc(OCc3c(F)cc(F)cc3F)cc2c1
InChIInChI=1S/C22H13F3O3S/c23-15-8-20(24)19(21(25)9-15)10-28-16-1-2-17-13(6-16)5-14(22(26)27)7-18(17)12-3-4-29-11-12/h1-9,11H,10H2,(H,26,27)
InChIKeyGEIXUIQIFMLTDI-UHFFFAOYSA-N
XLogP6.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.40
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
4-([(5,5-Dimethyl-5,6-dihydro-8-(2-thienyl)-naphthalen-2-yl)carbonyl]oxy]-benzoic acid
CID 9953061
5-[[2-(2-Naphthalenyloxy)ethyl]oxy]-alpha-oxo-2-thiopheneacetic acid
CID 15234003
7-(4-Fluoro-2,6-dimethylbenzyloxy)-4-(thiophen-3-yl)-2-naphthoic acid
CID 42628974
4-(Thiophen-3-yl)-7-(4-(trifluoromethoxy)phenyl)-2-naphthoic acid
CID 42630806
7-(2,6-Dimethylbenzyloxy)-4-(thiophen-3-yl)-2-naphthoic acid
CID 54581994
3-Fluoro-4-(thiophen-3-yl)-7-(4-(trifluoromethoxy)phenyl)-2-naphthoic acid
CID 54582932
3-(3-(Naphthalen-1-yloxy)propyl)benzo[b]thiophene-2-carboxylic acid
CID 71545164
3-(4-((4-(4-Ethylphenyl)thiophen-3-yl)methoxy)-2,3-dimethylphenyl)propanoic acid
CID 85471695
3-(4-[[3-(4-Ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-2,3-dimethylphenyl)propanoic acid
CID 85472863

Frequently Asked Questions

What is the IUPAC name of 4-thiophen-3-yl-7-[(2,4,6-trifluorophenyl)methoxy]naphthalene-2-carboxylic acid?
The IUPAC name of 4-thiophen-3-yl-7-[(2,4,6-trifluorophenyl)methoxy]naphthalene-2-carboxylic acid (CID 42630689) is 4-thiophen-3-yl-7-[(2,4,6-trifluorophenyl)methoxy]naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-thiophen-3-yl-7-[(2,4,6-trifluorophenyl)methoxy]naphthalene-2-carboxylic acid?
The canonical SMILES for 4-thiophen-3-yl-7-[(2,4,6-trifluorophenyl)methoxy]naphthalene-2-carboxylic acid is O=C(O)c1cc(-c2ccsc2)c2ccc(OCc3c(F)cc(F)cc3F)cc2c1.
What is the InChIKey of 4-thiophen-3-yl-7-[(2,4,6-trifluorophenyl)methoxy]naphthalene-2-carboxylic acid?
The InChIKey is GEIXUIQIFMLTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F3O3S/c23-15-8-20(24)19(21(25)9-15)10-28-16-1-2-17-13(6-16)5-14(22(26)27)7-18(17)12-3-4-29-11-12/h1-9,11H,10H2,(H,26,27).
What are the key properties of 4-thiophen-3-yl-7-[(2,4,6-trifluorophenyl)methoxy]naphthalene-2-carboxylic acid?
4-thiophen-3-yl-7-[(2,4,6-trifluorophenyl)methoxy]naphthalene-2-carboxylic acid has a molecular weight of 414.40 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiophen-3-yl-7-[(2,4,6-trifluorophenyl)methoxy]naphthalene-2-carboxylic acid is sourced from PubChem (CID 42630689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).