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

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

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Related Compounds

2-[(1S)-5-{3-[4-(pyridin-3-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110439
2-[(1S)-5-{3-[4-(4-methoxypyridin-3-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110440
2-{3,5-Dichloro-4-[4-hydroxy-3-(pyridin-2-yl)phenoxy]phenyl}acetic acid
CID 135559141
3-(2-ethyl-4-((R)-3-(4-ethyl-2-(pyridin-2-yl)phenoxy)butoxy)phenyl)propanoic acid
CID 11155087
3-(4-((R)-3-(4-ethyl-2-(pyridin-2-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 11178006
3-(3-(2-(Benzyloxy)-5-chlorophenyl)pyridin-2-yl)benzoic acid
CID 11235389
(R)-3-(4-(3-(4-ethyl-2-(pyridin-4-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 11235859
3-[4-(5-Chloro-2-phenylmethoxyphenyl)-3-pyridinyl]benzoic acid
CID 11350546
3-(2-ethyl-4-((R)-3-(2-(pyridin-2-yl)-4-(trifluoromethyl)phenoxy)butoxy)phenyl)propanoic acid
CID 11409173
3-(3-(2-(Benzyloxy)-5-chlorophenyl)pyridin-4-yl)benzoic acid
CID 11464169
ethyl 1-(methylnitroso)-3-phenyl-6-[2-(pyridin-2-yl)ethoxy]-1H-indene-2-carboxylate
CID 11553704
5-(2-(2-(4-Fluorobenzyloxy)-5-chlorophenyl)cyclopent-1-enyl)-2-methylnicotinic acid
CID 44430775

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).