3-[6-[2-(2,3-dimethoxyphenyl)ethoxy]-2-pyridinyl]benzoic acid;3-[6-[2-(2,3-dimethoxyphenyl)ethoxy]-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)benzamide

C50H54N4O9 — CID 67185368

IUPAC3-[6-[2-(2,3-dimethoxyphenyl)ethoxy]-2-pyridinyl]benzoic acid;3-[6-[2-(2,3-dimethoxyphenyl)ethoxy]-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCOc1cccc(CCOc2cccc(-c3cccc(C(=O)NCCN4CCCC4)c3)n2)c1OC.COc1cccc(CCOc2cccc(-c3cccc(C(=O)O)c3)n2)c1OC
InChIInChI=1S/C28H33N3O4.C22H21NO5/c1-33-25-12-6-8-21(27(25)34-2)14-19-35-26-13-7-11-24(30-26)22-9-5-10-23(20-22)28(32)29-15-18-31-16-3-4-17-31;1-26-19-10-4-6-15(21(19)27-2)12-13-28-20-11-5-9-18(23-20)16-7-3-8-17(14-16)22(24)25/h5-13,20H,3-4,14-19H2,1-2H3,(H,29,32);3-11,14H,12-13H2,1-2H3,(H,24,25)
InChIKeyDIJHLJPDGAABEA-UHFFFAOYSA-N
MW855.00 g/mol
LogP8.30
Rot. Bonds19

About 3-[6-[2-(2,3-dimethoxyphenyl)ethoxy]-2-pyridinyl]benzoic acid;3-[6-[2-(2,3-dimethoxyphenyl)ethoxy]-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)benzamide

3-[6-[2-(2,3-dimethoxyphenyl)ethoxy]-2-pyridinyl]benzoic acid;3-[6-[2-(2,3-dimethoxyphenyl)ethoxy]-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 67185368) has the molecular formula C50H54N4O9 and a molecular weight of 855.00 g/mol. Its IUPAC name is 3-[6-[2-(2,3-dimethoxyphenyl)ethoxy]-2-pyridinyl]benzoic acid;3-[6-[2-(2,3-dimethoxyphenyl)ethoxy]-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name3-[6-[2-(2,3-dimethoxyphenyl)ethoxy]-2-pyridinyl]benzoic acid;3-[6-[2-(2,3-dimethoxyphenyl)ethoxy]-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID67185368
Molecular FormulaC50H54N4O9
Molecular Weight855.00 g/mol
Exact Mass854.39
IUPAC Name3-[6-[2-(2,3-dimethoxyphenyl)ethoxy]-2-pyridinyl]benzoic acid;3-[6-[2-(2,3-dimethoxyphenyl)ethoxy]-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCOc1cccc(CCOc2cccc(-c3cccc(C(=O)NCCN4CCCC4)c3)n2)c1OC.COc1cccc(CCOc2cccc(-c3cccc(C(=O)O)c3)n2)c1OC
InChIInChI=1S/C28H33N3O4.C22H21NO5/c1-33-25-12-6-8-21(27(25)34-2)14-19-35-26-13-7-11-24(30-26)22-9-5-10-23(20-22)28(32)29-15-18-31-16-3-4-17-31;1-26-19-10-4-6-15(21(19)27-2)12-13-28-20-11-5-9-18(23-20)16-7-3-8-17(14-16)22(24)25/h5-13,20H,3-4,14-19H2,1-2H3,(H,29,32);3-11,14H,12-13H2,1-2H3,(H,24,25)
InChIKeyDIJHLJPDGAABEA-UHFFFAOYSA-N
XLogP8.30
TPSA150.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.00
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(2,3-dimethoxyphenyl)ethoxy]-2-pyridinyl]benzoic acid;3-[6-[2-(2,3-dimethoxyphenyl)ethoxy]-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 3-[6-[2-(2,3-dimethoxyphenyl)ethoxy]-2-pyridinyl]benzoic acid;3-[6-[2-(2,3-dimethoxyphenyl)ethoxy]-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 67185368) is 3-[6-[2-(2,3-dimethoxyphenyl)ethoxy]-2-pyridinyl]benzoic acid;3-[6-[2-(2,3-dimethoxyphenyl)ethoxy]-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 3-[6-[2-(2,3-dimethoxyphenyl)ethoxy]-2-pyridinyl]benzoic acid;3-[6-[2-(2,3-dimethoxyphenyl)ethoxy]-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 3-[6-[2-(2,3-dimethoxyphenyl)ethoxy]-2-pyridinyl]benzoic acid;3-[6-[2-(2,3-dimethoxyphenyl)ethoxy]-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)benzamide is COc1cccc(CCOc2cccc(-c3cccc(C(=O)NCCN4CCCC4)c3)n2)c1OC.COc1cccc(CCOc2cccc(-c3cccc(C(=O)O)c3)n2)c1OC.
What is the InChIKey of 3-[6-[2-(2,3-dimethoxyphenyl)ethoxy]-2-pyridinyl]benzoic acid;3-[6-[2-(2,3-dimethoxyphenyl)ethoxy]-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is DIJHLJPDGAABEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4.C22H21NO5/c1-33-25-12-6-8-21(27(25)34-2)14-19-35-26-13-7-11-24(30-26)22-9-5-10-23(20-22)28(32)29-15-18-31-16-3-4-17-31;1-26-19-10-4-6-15(21(19)27-2)12-13-28-20-11-5-9-18(23-20)16-7-3-8-17(14-16)22(24)25/h5-13,20H,3-4,14-19H2,1-2H3,(H,29,32);3-11,14H,12-13H2,1-2H3,(H,24,25).
What are the key properties of 3-[6-[2-(2,3-dimethoxyphenyl)ethoxy]-2-pyridinyl]benzoic acid;3-[6-[2-(2,3-dimethoxyphenyl)ethoxy]-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
3-[6-[2-(2,3-dimethoxyphenyl)ethoxy]-2-pyridinyl]benzoic acid;3-[6-[2-(2,3-dimethoxyphenyl)ethoxy]-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 855.00 g/mol, XLogP of 8.30, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(2,3-dimethoxyphenyl)ethoxy]-2-pyridinyl]benzoic acid;3-[6-[2-(2,3-dimethoxyphenyl)ethoxy]-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 67185368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).