3-chloro-4-[2-cyano-3-(2-methoxy-4-pyridinyl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide

C29H30ClN3O4 — CID 123918769

IUPAC3-chloro-4-[2-cyano-3-(2-methoxy-4-pyridinyl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide
SMILESCOc1cc(-c2cccc(Oc3ccc(C(=O)NC4CC(C)(C)OC(C)(C)C4)cc3Cl)c2C#N)ccn1
InChIInChI=1S/C29H30ClN3O4/c1-28(2)15-20(16-29(3,4)37-28)33-27(34)19-9-10-25(23(30)13-19)36-24-8-6-7-21(22(24)17-31)18-11-12-32-26(14-18)35-5/h6-14,20H,15-16H2,1-5H3,(H,33,34)
InChIKeyLMENQMZYGDWGSQ-UHFFFAOYSA-N
MW520.03 g/mol
LogP6.54
Rot. Bonds6

About 3-chloro-4-[2-cyano-3-(2-methoxy-4-pyridinyl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide

3-chloro-4-[2-cyano-3-(2-methoxy-4-pyridinyl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide (PubChem CID 123918769) has the molecular formula C29H30ClN3O4 and a molecular weight of 520.03 g/mol. Its IUPAC name is 3-chloro-4-[2-cyano-3-(2-methoxy-4-pyridinyl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide.

Molecular Properties

Compound Name3-chloro-4-[2-cyano-3-(2-methoxy-4-pyridinyl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide
PubChem CID123918769
Molecular FormulaC29H30ClN3O4
Molecular Weight520.03 g/mol
Exact Mass519.19
IUPAC Name3-chloro-4-[2-cyano-3-(2-methoxy-4-pyridinyl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide
SMILESCOc1cc(-c2cccc(Oc3ccc(C(=O)NC4CC(C)(C)OC(C)(C)C4)cc3Cl)c2C#N)ccn1
InChIInChI=1S/C29H30ClN3O4/c1-28(2)15-20(16-29(3,4)37-28)33-27(34)19-9-10-25(23(30)13-19)36-24-8-6-7-21(22(24)17-31)18-11-12-32-26(14-18)35-5/h6-14,20H,15-16H2,1-5H3,(H,33,34)
InChIKeyLMENQMZYGDWGSQ-UHFFFAOYSA-N
XLogP6.54
TPSA93.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.03
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-4-[2-cyano-3-(2-piperazin-1-ylpyrimidin-5-yl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide
CID 67679497
3-chloro-4-(2-cyano-3-ethylphenoxy)-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide
CID 67679488
4-[3-(5-amino-3-pyridinyl)-2-cyanophenoxy]-3-chloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 67678986
3-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)benzoic acid;2-[2-chloro-4-[2-(2,2,6,6-tetramethyloxan-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile;2,2,6,6-tetramethyloxan-4-amine
CID 157104094
4-[3-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-2-cyanophenyl]pyridine-2-carbonitrile
CID 149195015
3-chloro-4-[2-cyano-3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 123404581
3-chloro-4-[(4-cyano-5-pyridin-4-yl-3-pyridinyl)oxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 67679152
2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile
CID 159528984
5-chloro-6-[2-cyano-3-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyridine-3-carboxamide
CID 123958726
4-[3-(2-amino-2-oxoethyl)-2-cyanophenoxy]-3-chloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 67679263
3-bromo-4-(2-cyano-3-pyridin-3-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 67679605
3-chloro-4-(2-cyanophenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 57344336

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-cyano-3-(2-methoxy-4-pyridinyl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide?
The IUPAC name of 3-chloro-4-[2-cyano-3-(2-methoxy-4-pyridinyl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide (CID 123918769) is 3-chloro-4-[2-cyano-3-(2-methoxy-4-pyridinyl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide.
What is the SMILES notation for 3-chloro-4-[2-cyano-3-(2-methoxy-4-pyridinyl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide?
The canonical SMILES for 3-chloro-4-[2-cyano-3-(2-methoxy-4-pyridinyl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide is COc1cc(-c2cccc(Oc3ccc(C(=O)NC4CC(C)(C)OC(C)(C)C4)cc3Cl)c2C#N)ccn1.
What is the InChIKey of 3-chloro-4-[2-cyano-3-(2-methoxy-4-pyridinyl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide?
The InChIKey is LMENQMZYGDWGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O4/c1-28(2)15-20(16-29(3,4)37-28)33-27(34)19-9-10-25(23(30)13-19)36-24-8-6-7-21(22(24)17-31)18-11-12-32-26(14-18)35-5/h6-14,20H,15-16H2,1-5H3,(H,33,34).
What are the key properties of 3-chloro-4-[2-cyano-3-(2-methoxy-4-pyridinyl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide?
3-chloro-4-[2-cyano-3-(2-methoxy-4-pyridinyl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide has a molecular weight of 520.03 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-cyano-3-(2-methoxy-4-pyridinyl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide is sourced from PubChem (CID 123918769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).