4-(2-methylphenyl)-4-[2-pyridin-2-yl-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid

C27H25NO4S — CID 10504148

IUPAC4-(2-methylphenyl)-4-[2-pyridin-2-yl-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid
SMILESCc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1-c1ccccn1
InChIInChI=1S/C27H25NO4S/c1-19-6-2-3-7-22(19)25(11-12-27(29)30)32-26-16-21(31-17-20-13-15-33-18-20)9-10-23(26)24-8-4-5-14-28-24/h2-10,13-16,18,25H,11-12,17H2,1H3,(H,29,30)
InChIKeyBRFPHZRJHAJJMA-UHFFFAOYSA-N
MW459.57 g/mol
LogP6.68
Rot. Bonds10

About 4-(2-methylphenyl)-4-[2-pyridin-2-yl-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid

4-(2-methylphenyl)-4-[2-pyridin-2-yl-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid (PubChem CID 10504148) has the molecular formula C27H25NO4S and a molecular weight of 459.57 g/mol. Its IUPAC name is 4-(2-methylphenyl)-4-[2-pyridin-2-yl-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-(2-methylphenyl)-4-[2-pyridin-2-yl-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid
PubChem CID10504148
Molecular FormulaC27H25NO4S
Molecular Weight459.57 g/mol
Exact Mass459.15
IUPAC Name4-(2-methylphenyl)-4-[2-pyridin-2-yl-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid
SMILESCc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1-c1ccccn1
InChIInChI=1S/C27H25NO4S/c1-19-6-2-3-7-22(19)25(11-12-27(29)30)32-26-16-21(31-17-20-13-15-33-18-20)9-10-23(26)24-8-4-5-14-28-24/h2-10,13-16,18,25H,11-12,17H2,1H3,(H,29,30)
InChIKeyBRFPHZRJHAJJMA-UHFFFAOYSA-N
XLogP6.68
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-4-[2-pyridin-2-yl-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid?
The IUPAC name of 4-(2-methylphenyl)-4-[2-pyridin-2-yl-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid (CID 10504148) is 4-(2-methylphenyl)-4-[2-pyridin-2-yl-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid.
What is the SMILES notation for 4-(2-methylphenyl)-4-[2-pyridin-2-yl-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid?
The canonical SMILES for 4-(2-methylphenyl)-4-[2-pyridin-2-yl-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid is Cc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1-c1ccccn1.
What is the InChIKey of 4-(2-methylphenyl)-4-[2-pyridin-2-yl-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid?
The InChIKey is BRFPHZRJHAJJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4S/c1-19-6-2-3-7-22(19)25(11-12-27(29)30)32-26-16-21(31-17-20-13-15-33-18-20)9-10-23(26)24-8-4-5-14-28-24/h2-10,13-16,18,25H,11-12,17H2,1H3,(H,29,30).
What are the key properties of 4-(2-methylphenyl)-4-[2-pyridin-2-yl-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid?
4-(2-methylphenyl)-4-[2-pyridin-2-yl-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid has a molecular weight of 459.57 g/mol, XLogP of 6.68, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-4-[2-pyridin-2-yl-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid is sourced from PubChem (CID 10504148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).