3-[3-chloro-4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid

C19H20ClNO3S — CID 90118275

IUPAC3-[3-chloro-4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2cccc(SCC3CC3)n2)c(Cl)c1
InChIInChI=1S/C19H20ClNO3S/c20-16-10-13(7-9-19(22)23)6-8-17(16)24-11-15-2-1-3-18(21-15)25-12-14-4-5-14/h1-3,6,8,10,14H,4-5,7,9,11-12H2,(H,22,23)
InChIKeyBXOCWSNPSXZWBU-UHFFFAOYSA-N
MW377.89 g/mol
LogP4.83
Rot. Bonds9

About 3-[3-chloro-4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid

3-[3-chloro-4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid (PubChem CID 90118275) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is 3-[3-chloro-4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid
PubChem CID90118275
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC Name3-[3-chloro-4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2cccc(SCC3CC3)n2)c(Cl)c1
InChIInChI=1S/C19H20ClNO3S/c20-16-10-13(7-9-19(22)23)6-8-17(16)24-11-15-2-1-3-18(21-15)25-12-14-4-5-14/h1-3,6,8,10,14H,4-5,7,9,11-12H2,(H,22,23)
InChIKeyBXOCWSNPSXZWBU-UHFFFAOYSA-N
XLogP4.83
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-chloro-4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid (CID 90118275) is 3-[3-chloro-4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-chloro-4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-chloro-4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(OCc2cccc(SCC3CC3)n2)c(Cl)c1.
What is the InChIKey of 3-[3-chloro-4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid?
The InChIKey is BXOCWSNPSXZWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c20-16-10-13(7-9-19(22)23)6-8-17(16)24-11-15-2-1-3-18(21-15)25-12-14-4-5-14/h1-3,6,8,10,14H,4-5,7,9,11-12H2,(H,22,23).
What are the key properties of 3-[3-chloro-4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid?
3-[3-chloro-4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid has a molecular weight of 377.89 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 90118275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).