3-[4-[(3R)-3-(4-chloro-2-pyridin-2-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid

C25H26ClNO4 — CID 11247654

IUPAC3-[4-[(3R)-3-(4-chloro-2-pyridin-2-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(OCC[C@@H](C)Oc2ccc(Cl)cc2-c2ccccn2)ccc1CCC(=O)O
InChIInChI=1S/C25H26ClNO4/c1-17-15-21(9-6-19(17)7-11-25(28)29)30-14-12-18(2)31-24-10-8-20(26)16-22(24)23-5-3-4-13-27-23/h3-6,8-10,13,15-16,18H,7,11-12,14H2,1-2H3,(H,28,29)/t18-/m1/s1
InChIKeyPHVHNSMKCROBSA-GOSISDBHSA-N
MW439.94 g/mol
LogP5.96
Rot. Bonds10

About 3-[4-[(3R)-3-(4-chloro-2-pyridin-2-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid

3-[4-[(3R)-3-(4-chloro-2-pyridin-2-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid (PubChem CID 11247654) has the molecular formula C25H26ClNO4 and a molecular weight of 439.94 g/mol. Its IUPAC name is 3-[4-[(3R)-3-(4-chloro-2-pyridin-2-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3R)-3-(4-chloro-2-pyridin-2-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid
PubChem CID11247654
Molecular FormulaC25H26ClNO4
Molecular Weight439.94 g/mol
Exact Mass439.16
IUPAC Name3-[4-[(3R)-3-(4-chloro-2-pyridin-2-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(OCC[C@@H](C)Oc2ccc(Cl)cc2-c2ccccn2)ccc1CCC(=O)O
InChIInChI=1S/C25H26ClNO4/c1-17-15-21(9-6-19(17)7-11-25(28)29)30-14-12-18(2)31-24-10-8-20(26)16-22(24)23-5-3-4-13-27-23/h3-6,8-10,13,15-16,18H,7,11-12,14H2,1-2H3,(H,28,29)/t18-/m1/s1
InChIKeyPHVHNSMKCROBSA-GOSISDBHSA-N
XLogP5.96
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.94
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R)-3-(4-chloro-2-pyridin-2-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[(3R)-3-(4-chloro-2-pyridin-2-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid (CID 11247654) is 3-[4-[(3R)-3-(4-chloro-2-pyridin-2-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3R)-3-(4-chloro-2-pyridin-2-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[(3R)-3-(4-chloro-2-pyridin-2-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid is Cc1cc(OCC[C@@H](C)Oc2ccc(Cl)cc2-c2ccccn2)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-[(3R)-3-(4-chloro-2-pyridin-2-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid?
The InChIKey is PHVHNSMKCROBSA-GOSISDBHSA-N. The full InChI is InChI=1S/C25H26ClNO4/c1-17-15-21(9-6-19(17)7-11-25(28)29)30-14-12-18(2)31-24-10-8-20(26)16-22(24)23-5-3-4-13-27-23/h3-6,8-10,13,15-16,18H,7,11-12,14H2,1-2H3,(H,28,29)/t18-/m1/s1.
What are the key properties of 3-[4-[(3R)-3-(4-chloro-2-pyridin-2-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid?
3-[4-[(3R)-3-(4-chloro-2-pyridin-2-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid has a molecular weight of 439.94 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R)-3-(4-chloro-2-pyridin-2-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 11247654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).