2-(3,5-dichloro-4-pyridinyl)-1-[3,4-dimethoxy-2-(2-phenylethoxy)phenyl]ethanone

C23H21Cl2NO4 — CID 24959219

IUPAC2-(3,5-dichloro-4-pyridinyl)-1-[3,4-dimethoxy-2-(2-phenylethoxy)phenyl]ethanone
SMILESCOc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OCCc2ccccc2)c1OC
InChIInChI=1S/C23H21Cl2NO4/c1-28-21-9-8-16(20(27)12-17-18(24)13-26-14-19(17)25)22(23(21)29-2)30-11-10-15-6-4-3-5-7-15/h3-9,13-14H,10-12H2,1-2H3
InChIKeyDYUBQXVOBFCBPQ-UHFFFAOYSA-N
MW446.33 g/mol
LogP5.45
Rot. Bonds9

About 2-(3,5-dichloro-4-pyridinyl)-1-[3,4-dimethoxy-2-(2-phenylethoxy)phenyl]ethanone

2-(3,5-dichloro-4-pyridinyl)-1-[3,4-dimethoxy-2-(2-phenylethoxy)phenyl]ethanone (PubChem CID 24959219) has the molecular formula C23H21Cl2NO4 and a molecular weight of 446.33 g/mol. Its IUPAC name is 2-(3,5-dichloro-4-pyridinyl)-1-[3,4-dimethoxy-2-(2-phenylethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-(3,5-dichloro-4-pyridinyl)-1-[3,4-dimethoxy-2-(2-phenylethoxy)phenyl]ethanone
PubChem CID24959219
Molecular FormulaC23H21Cl2NO4
Molecular Weight446.33 g/mol
Exact Mass445.08
IUPAC Name2-(3,5-dichloro-4-pyridinyl)-1-[3,4-dimethoxy-2-(2-phenylethoxy)phenyl]ethanone
SMILESCOc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OCCc2ccccc2)c1OC
InChIInChI=1S/C23H21Cl2NO4/c1-28-21-9-8-16(20(27)12-17-18(24)13-26-14-19(17)25)22(23(21)29-2)30-11-10-15-6-4-3-5-7-15/h3-9,13-14H,10-12H2,1-2H3
InChIKeyDYUBQXVOBFCBPQ-UHFFFAOYSA-N
XLogP5.45
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.33
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-4-pyridinyl)-1-[3,4-dimethoxy-2-(2-phenylethoxy)phenyl]ethanone?
The IUPAC name of 2-(3,5-dichloro-4-pyridinyl)-1-[3,4-dimethoxy-2-(2-phenylethoxy)phenyl]ethanone (CID 24959219) is 2-(3,5-dichloro-4-pyridinyl)-1-[3,4-dimethoxy-2-(2-phenylethoxy)phenyl]ethanone.
What is the SMILES notation for 2-(3,5-dichloro-4-pyridinyl)-1-[3,4-dimethoxy-2-(2-phenylethoxy)phenyl]ethanone?
The canonical SMILES for 2-(3,5-dichloro-4-pyridinyl)-1-[3,4-dimethoxy-2-(2-phenylethoxy)phenyl]ethanone is COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OCCc2ccccc2)c1OC.
What is the InChIKey of 2-(3,5-dichloro-4-pyridinyl)-1-[3,4-dimethoxy-2-(2-phenylethoxy)phenyl]ethanone?
The InChIKey is DYUBQXVOBFCBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2NO4/c1-28-21-9-8-16(20(27)12-17-18(24)13-26-14-19(17)25)22(23(21)29-2)30-11-10-15-6-4-3-5-7-15/h3-9,13-14H,10-12H2,1-2H3.
What are the key properties of 2-(3,5-dichloro-4-pyridinyl)-1-[3,4-dimethoxy-2-(2-phenylethoxy)phenyl]ethanone?
2-(3,5-dichloro-4-pyridinyl)-1-[3,4-dimethoxy-2-(2-phenylethoxy)phenyl]ethanone has a molecular weight of 446.33 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-4-pyridinyl)-1-[3,4-dimethoxy-2-(2-phenylethoxy)phenyl]ethanone is sourced from PubChem (CID 24959219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).