2-[5-(3-hydroxy-4-phenylmethoxyphenyl)thiophene-2-carbonyl]oxyacetic acid

C20H16O6S — CID 91101504

IUPAC2-[5-(3-hydroxy-4-phenylmethoxyphenyl)thiophene-2-carbonyl]oxyacetic acid
SMILESO=C(O)COC(=O)c1ccc(-c2ccc(OCc3ccccc3)c(O)c2)s1
InChIInChI=1S/C20H16O6S/c21-15-10-14(6-7-16(15)25-11-13-4-2-1-3-5-13)17-8-9-18(27-17)20(24)26-12-19(22)23/h1-10,21H,11-12H2,(H,22,23)
InChIKeyZBKOWPOUDPSTJI-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.94
Rot. Bonds7

About 2-[5-(3-hydroxy-4-phenylmethoxyphenyl)thiophene-2-carbonyl]oxyacetic acid

2-[5-(3-hydroxy-4-phenylmethoxyphenyl)thiophene-2-carbonyl]oxyacetic acid (PubChem CID 91101504) has the molecular formula C20H16O6S and a molecular weight of 384.41 g/mol. Its IUPAC name is 2-[5-(3-hydroxy-4-phenylmethoxyphenyl)thiophene-2-carbonyl]oxyacetic acid.

Molecular Properties

Compound Name2-[5-(3-hydroxy-4-phenylmethoxyphenyl)thiophene-2-carbonyl]oxyacetic acid
PubChem CID91101504
Molecular FormulaC20H16O6S
Molecular Weight384.41 g/mol
Exact Mass384.07
IUPAC Name2-[5-(3-hydroxy-4-phenylmethoxyphenyl)thiophene-2-carbonyl]oxyacetic acid
SMILESO=C(O)COC(=O)c1ccc(-c2ccc(OCc3ccccc3)c(O)c2)s1
InChIInChI=1S/C20H16O6S/c21-15-10-14(6-7-16(15)25-11-13-4-2-1-3-5-13)17-8-9-18(27-17)20(24)26-12-19(22)23/h1-10,21H,11-12H2,(H,22,23)
InChIKeyZBKOWPOUDPSTJI-UHFFFAOYSA-N
XLogP3.94
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-phenyl-2-phenylmethoxyphenol
CID 11994792
5-[3,4-bis(phenylmethoxy)phenyl]-N-cyclopropylthiophene-2-carboxamide
CID 25131160
5-(methylideneamino)-2-phenylmethoxyphenol
CID 129131703
ethyl 3,4-dihydroxybenzoate;ethyl 3-hydroxy-4-phenylmethoxybenzoate;methane
CID 158916697
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-fluoro-4-phenylmethoxyphenyl)thiophene-2-carboxamide
CID 10203400
benzyl 4-benzylsulfanyl-2-phenylmethoxybenzoate
CID 10813010
4-bromo-3-(carboxymethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylic acid
CID 68835861
5-[4-bromo-2,5-bis(dimethylamino)phenyl]-2-phenylmethoxyphenol
CID 23538768
methyl 5-phenyl-3-phenylmethoxythiophene-2-carboxylate
CID 14154188
methanol;2-phenylmethoxybicyclo[3.1.0]hexa-1,3,5-triene
CID 174530188
2-[2,5-bis(phenylmethoxy)phenyl]acetic acid
CID 14802088
3-amino-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoic acid
CID 117463513

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-hydroxy-4-phenylmethoxyphenyl)thiophene-2-carbonyl]oxyacetic acid?
The IUPAC name of 2-[5-(3-hydroxy-4-phenylmethoxyphenyl)thiophene-2-carbonyl]oxyacetic acid (CID 91101504) is 2-[5-(3-hydroxy-4-phenylmethoxyphenyl)thiophene-2-carbonyl]oxyacetic acid.
What is the SMILES notation for 2-[5-(3-hydroxy-4-phenylmethoxyphenyl)thiophene-2-carbonyl]oxyacetic acid?
The canonical SMILES for 2-[5-(3-hydroxy-4-phenylmethoxyphenyl)thiophene-2-carbonyl]oxyacetic acid is O=C(O)COC(=O)c1ccc(-c2ccc(OCc3ccccc3)c(O)c2)s1.
What is the InChIKey of 2-[5-(3-hydroxy-4-phenylmethoxyphenyl)thiophene-2-carbonyl]oxyacetic acid?
The InChIKey is ZBKOWPOUDPSTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O6S/c21-15-10-14(6-7-16(15)25-11-13-4-2-1-3-5-13)17-8-9-18(27-17)20(24)26-12-19(22)23/h1-10,21H,11-12H2,(H,22,23).
What are the key properties of 2-[5-(3-hydroxy-4-phenylmethoxyphenyl)thiophene-2-carbonyl]oxyacetic acid?
2-[5-(3-hydroxy-4-phenylmethoxyphenyl)thiophene-2-carbonyl]oxyacetic acid has a molecular weight of 384.41 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-hydroxy-4-phenylmethoxyphenyl)thiophene-2-carbonyl]oxyacetic acid is sourced from PubChem (CID 91101504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).