3-phenylmethoxypropyl 2-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]propanoate

C24H23Cl2NO5 — CID 13132208

IUPAC3-phenylmethoxypropyl 2-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]propanoate
SMILESCC(Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(=O)OCCCOCc1ccccc1
InChIInChI=1S/C24H23Cl2NO5/c1-17(24(28)30-13-5-12-29-16-18-6-3-2-4-7-18)31-20-8-10-21(11-9-20)32-23-22(26)14-19(25)15-27-23/h2-4,6-11,14-15,17H,5,12-13,16H2,1H3
InChIKeyOSEHDZBQRCLREX-UHFFFAOYSA-N
MW476.36 g/mol
LogP6.10
Rot. Bonds11

About 3-phenylmethoxypropyl 2-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]propanoate

3-phenylmethoxypropyl 2-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]propanoate (PubChem CID 13132208) has the molecular formula C24H23Cl2NO5 and a molecular weight of 476.36 g/mol. Its IUPAC name is 3-phenylmethoxypropyl 2-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]propanoate.

Molecular Properties

Compound Name3-phenylmethoxypropyl 2-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]propanoate
PubChem CID13132208
Molecular FormulaC24H23Cl2NO5
Molecular Weight476.36 g/mol
Exact Mass475.10
IUPAC Name3-phenylmethoxypropyl 2-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]propanoate
SMILESCC(Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(=O)OCCCOCc1ccccc1
InChIInChI=1S/C24H23Cl2NO5/c1-17(24(28)30-13-5-12-29-16-18-6-3-2-4-7-18)31-20-8-10-21(11-9-20)32-23-22(26)14-19(25)15-27-23/h2-4,6-11,14-15,17H,5,12-13,16H2,1H3
InChIKeyOSEHDZBQRCLREX-UHFFFAOYSA-N
XLogP6.10
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.36
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenylmethoxypropyl 2-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]propanoate?
The IUPAC name of 3-phenylmethoxypropyl 2-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]propanoate (CID 13132208) is 3-phenylmethoxypropyl 2-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]propanoate.
What is the SMILES notation for 3-phenylmethoxypropyl 2-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]propanoate?
The canonical SMILES for 3-phenylmethoxypropyl 2-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]propanoate is CC(Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(=O)OCCCOCc1ccccc1.
What is the InChIKey of 3-phenylmethoxypropyl 2-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]propanoate?
The InChIKey is OSEHDZBQRCLREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2NO5/c1-17(24(28)30-13-5-12-29-16-18-6-3-2-4-7-18)31-20-8-10-21(11-9-20)32-23-22(26)14-19(25)15-27-23/h2-4,6-11,14-15,17H,5,12-13,16H2,1H3.
What are the key properties of 3-phenylmethoxypropyl 2-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]propanoate?
3-phenylmethoxypropyl 2-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]propanoate has a molecular weight of 476.36 g/mol, XLogP of 6.10, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylmethoxypropyl 2-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]propanoate is sourced from PubChem (CID 13132208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).