oxan-4-yl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate

C20H20Cl2N2O4 — CID 141067804

IUPACoxan-4-yl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
SMILESO=C(CCc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)OC1CCOCC1
InChIInChI=1S/C20H20Cl2N2O4/c21-16-11-23-12-17(22)19(16)20(26)24-14-4-1-13(2-5-14)3-6-18(25)28-15-7-9-27-10-8-15/h1-2,4-5,11-12,15H,3,6-10H2,(H,24,26)
InChIKeyPUVMYAQBXFNQEA-UHFFFAOYSA-N
MW423.30 g/mol
LogP4.30
Rot. Bonds6

About oxan-4-yl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate

oxan-4-yl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (PubChem CID 141067804) has the molecular formula C20H20Cl2N2O4 and a molecular weight of 423.30 g/mol. Its IUPAC name is oxan-4-yl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate.

Molecular Properties

Compound Nameoxan-4-yl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
PubChem CID141067804
Molecular FormulaC20H20Cl2N2O4
Molecular Weight423.30 g/mol
Exact Mass422.08
IUPAC Nameoxan-4-yl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
SMILESO=C(CCc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)OC1CCOCC1
InChIInChI=1S/C20H20Cl2N2O4/c21-16-11-23-12-17(22)19(16)20(26)24-14-4-1-13(2-5-14)3-6-18(25)28-15-7-9-27-10-8-15/h1-2,4-5,11-12,15H,3,6-10H2,(H,24,26)
InChIKeyPUVMYAQBXFNQEA-UHFFFAOYSA-N
XLogP4.30
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?
The IUPAC name of oxan-4-yl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (CID 141067804) is oxan-4-yl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate.
What is the SMILES notation for oxan-4-yl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?
The canonical SMILES for oxan-4-yl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate is O=C(CCc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)OC1CCOCC1.
What is the InChIKey of oxan-4-yl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?
The InChIKey is PUVMYAQBXFNQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O4/c21-16-11-23-12-17(22)19(16)20(26)24-14-4-1-13(2-5-14)3-6-18(25)28-15-7-9-27-10-8-15/h1-2,4-5,11-12,15H,3,6-10H2,(H,24,26).
What are the key properties of oxan-4-yl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?
oxan-4-yl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate has a molecular weight of 423.30 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate is sourced from PubChem (CID 141067804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).