sodium 4-[3-(2-phenylmethoxyphenyl)thiophen-2-yl]benzoate

C24H17NaO3S — CID 23679676

IUPACsodium 4-[3-(2-phenylmethoxyphenyl)thiophen-2-yl]benzoate
SMILESO=C([O-])c1ccc(-c2sccc2-c2ccccc2OCc2ccccc2)cc1.[Na+]
InChIInChI=1S/C24H18O3S.Na/c25-24(26)19-12-10-18(11-13-19)23-21(14-15-28-23)20-8-4-5-9-22(20)27-16-17-6-2-1-3-7-17;/h1-15H,16H2,(H,25,26);/q;+1/p-1
InChIKeyDEFCUMMBNOVKKC-UHFFFAOYSA-M
MW408.45 g/mol
LogP2.03
Rot. Bonds6

About sodium 4-[3-(2-phenylmethoxyphenyl)thiophen-2-yl]benzoate

sodium 4-[3-(2-phenylmethoxyphenyl)thiophen-2-yl]benzoate (PubChem CID 23679676) has the molecular formula C24H17NaO3S and a molecular weight of 408.45 g/mol. Its IUPAC name is sodium 4-[3-(2-phenylmethoxyphenyl)thiophen-2-yl]benzoate.

Molecular Properties

Compound Namesodium 4-[3-(2-phenylmethoxyphenyl)thiophen-2-yl]benzoate
PubChem CID23679676
Molecular FormulaC24H17NaO3S
Molecular Weight408.45 g/mol
Exact Mass408.08
IUPAC Namesodium 4-[3-(2-phenylmethoxyphenyl)thiophen-2-yl]benzoate
SMILESO=C([O-])c1ccc(-c2sccc2-c2ccccc2OCc2ccccc2)cc1.[Na+]
InChIInChI=1S/C24H18O3S.Na/c25-24(26)19-12-10-18(11-13-19)23-21(14-15-28-23)20-8-4-5-9-22(20)27-16-17-6-2-1-3-7-17;/h1-15H,16H2,(H,25,26);/q;+1/p-1
InChIKeyDEFCUMMBNOVKKC-UHFFFAOYSA-M
XLogP2.03
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]pyridine-3-carboxylate
CID 18718074
4-[3-(5-methylsulfanyl-2-phenylmethoxyphenyl)thiophen-2-yl]-N-thiophen-2-ylsulfinylbenzamide
CID 142117306
4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-N-methyl-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride
CID 162305831
N-benzyl-4-[4-(2-phenylmethoxyphenyl)thiophen-3-yl]benzamide;3-[3-[2-[(4-carboxylatophenyl)methoxy]-5-chlorophenyl]thiophen-2-yl]benzoate;4-[[2-[2-(4-carboxylatophenyl)thiophen-3-yl]-4-chlorophenoxy]methyl]benzoate;4-[3-[5-chloro-2-[[4-(difluoromethoxy)phenyl]methoxy]phenyl]thiophen-2-yl]-3-methylbenzoate
CID 90915655
(1Z)-4-[3-(5-methylsulfanyl-2-phenylmethoxyphenyl)thiophen-2-yl]-N-thiophen-2-ylsulfonylbenzenecarboximidate
CID 59883722
4-chloro-3-(2-phenylmethoxyphenyl)benzoic acid
CID 53228674
4-[[4-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 58127521
2-fluoro-4-(2-phenylmethoxyphenyl)benzoic acid
CID 53228660
3,5-bis(phenylmethoxy)benzoate
CID 6986896
3-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]pyridine
CID 91231900
sodium 3-[2-(5-chloro-2-phenylmethoxyphenyl)-6-methylphenyl]benzoate
CID 23677039
2-[2-chloro-4-(2-phenylmethoxyphenyl)phenyl]acetic acid
CID 176516188

Frequently Asked Questions

What is the IUPAC name of sodium 4-[3-(2-phenylmethoxyphenyl)thiophen-2-yl]benzoate?
The IUPAC name of sodium 4-[3-(2-phenylmethoxyphenyl)thiophen-2-yl]benzoate (CID 23679676) is sodium 4-[3-(2-phenylmethoxyphenyl)thiophen-2-yl]benzoate.
What is the SMILES notation for sodium 4-[3-(2-phenylmethoxyphenyl)thiophen-2-yl]benzoate?
The canonical SMILES for sodium 4-[3-(2-phenylmethoxyphenyl)thiophen-2-yl]benzoate is O=C([O-])c1ccc(-c2sccc2-c2ccccc2OCc2ccccc2)cc1.[Na+].
What is the InChIKey of sodium 4-[3-(2-phenylmethoxyphenyl)thiophen-2-yl]benzoate?
The InChIKey is DEFCUMMBNOVKKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H18O3S.Na/c25-24(26)19-12-10-18(11-13-19)23-21(14-15-28-23)20-8-4-5-9-22(20)27-16-17-6-2-1-3-7-17;/h1-15H,16H2,(H,25,26);/q;+1/p-1.
What are the key properties of sodium 4-[3-(2-phenylmethoxyphenyl)thiophen-2-yl]benzoate?
sodium 4-[3-(2-phenylmethoxyphenyl)thiophen-2-yl]benzoate has a molecular weight of 408.45 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[3-(2-phenylmethoxyphenyl)thiophen-2-yl]benzoate is sourced from PubChem (CID 23679676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).