3-[4-[[1-[(3,5-dichloro-2-pyridinyl)oxymethyl]cyclopropyl]methoxy]phenyl]-3-methoxypropanoic acid

C20H21Cl2NO5 — CID 58031854

IUPAC3-[4-[[1-[(3,5-dichloro-2-pyridinyl)oxymethyl]cyclopropyl]methoxy]phenyl]-3-methoxypropanoic acid
SMILESCOC(CC(=O)O)c1ccc(OCC2(COc3ncc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C20H21Cl2NO5/c1-26-17(9-18(24)25)13-2-4-15(5-3-13)27-11-20(6-7-20)12-28-19-16(22)8-14(21)10-23-19/h2-5,8,10,17H,6-7,9,11-12H2,1H3,(H,24,25)
InChIKeyRBFOCSOVPCQYRV-UHFFFAOYSA-N
MW426.30 g/mol
LogP4.79
Rot. Bonds10

About 3-[4-[[1-[(3,5-dichloro-2-pyridinyl)oxymethyl]cyclopropyl]methoxy]phenyl]-3-methoxypropanoic acid

3-[4-[[1-[(3,5-dichloro-2-pyridinyl)oxymethyl]cyclopropyl]methoxy]phenyl]-3-methoxypropanoic acid (PubChem CID 58031854) has the molecular formula C20H21Cl2NO5 and a molecular weight of 426.30 g/mol. Its IUPAC name is 3-[4-[[1-[(3,5-dichloro-2-pyridinyl)oxymethyl]cyclopropyl]methoxy]phenyl]-3-methoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[[1-[(3,5-dichloro-2-pyridinyl)oxymethyl]cyclopropyl]methoxy]phenyl]-3-methoxypropanoic acid
PubChem CID58031854
Molecular FormulaC20H21Cl2NO5
Molecular Weight426.30 g/mol
Exact Mass425.08
IUPAC Name3-[4-[[1-[(3,5-dichloro-2-pyridinyl)oxymethyl]cyclopropyl]methoxy]phenyl]-3-methoxypropanoic acid
SMILESCOC(CC(=O)O)c1ccc(OCC2(COc3ncc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C20H21Cl2NO5/c1-26-17(9-18(24)25)13-2-4-15(5-3-13)27-11-20(6-7-20)12-28-19-16(22)8-14(21)10-23-19/h2-5,8,10,17H,6-7,9,11-12H2,1H3,(H,24,25)
InChIKeyRBFOCSOVPCQYRV-UHFFFAOYSA-N
XLogP4.79
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[[1-[(3,5-dichloro-2-pyridinyl)oxymethyl]cyclopropyl]methoxy]phenyl]-3-methoxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-[(3,5-dichloro-2-pyridinyl)oxymethyl]cyclopropyl]methoxy]phenyl]-3-methoxypropanoic acid?
The IUPAC name of 3-[4-[[1-[(3,5-dichloro-2-pyridinyl)oxymethyl]cyclopropyl]methoxy]phenyl]-3-methoxypropanoic acid (CID 58031854) is 3-[4-[[1-[(3,5-dichloro-2-pyridinyl)oxymethyl]cyclopropyl]methoxy]phenyl]-3-methoxypropanoic acid.
What is the SMILES notation for 3-[4-[[1-[(3,5-dichloro-2-pyridinyl)oxymethyl]cyclopropyl]methoxy]phenyl]-3-methoxypropanoic acid?
The canonical SMILES for 3-[4-[[1-[(3,5-dichloro-2-pyridinyl)oxymethyl]cyclopropyl]methoxy]phenyl]-3-methoxypropanoic acid is COC(CC(=O)O)c1ccc(OCC2(COc3ncc(Cl)cc3Cl)CC2)cc1.
What is the InChIKey of 3-[4-[[1-[(3,5-dichloro-2-pyridinyl)oxymethyl]cyclopropyl]methoxy]phenyl]-3-methoxypropanoic acid?
The InChIKey is RBFOCSOVPCQYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO5/c1-26-17(9-18(24)25)13-2-4-15(5-3-13)27-11-20(6-7-20)12-28-19-16(22)8-14(21)10-23-19/h2-5,8,10,17H,6-7,9,11-12H2,1H3,(H,24,25).
What are the key properties of 3-[4-[[1-[(3,5-dichloro-2-pyridinyl)oxymethyl]cyclopropyl]methoxy]phenyl]-3-methoxypropanoic acid?
3-[4-[[1-[(3,5-dichloro-2-pyridinyl)oxymethyl]cyclopropyl]methoxy]phenyl]-3-methoxypropanoic acid has a molecular weight of 426.30 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-[(3,5-dichloro-2-pyridinyl)oxymethyl]cyclopropyl]methoxy]phenyl]-3-methoxypropanoic acid is sourced from PubChem (CID 58031854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).