oxolan-2-ylmethyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate

C20H20Cl2N2O4 — CID 141067831

IUPACoxolan-2-ylmethyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
SMILESCC(C(=O)OCC1CCCO1)c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1
InChIInChI=1S/C20H20Cl2N2O4/c1-12(20(26)28-11-15-3-2-8-27-15)13-4-6-14(7-5-13)24-19(25)18-16(21)9-23-10-17(18)22/h4-7,9-10,12,15H,2-3,8,11H2,1H3,(H,24,25)
InChIKeyAPQIFCXACFZDMS-UHFFFAOYSA-N
MW423.30 g/mol
LogP4.47
Rot. Bonds6

About oxolan-2-ylmethyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate

oxolan-2-ylmethyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (PubChem CID 141067831) has the molecular formula C20H20Cl2N2O4 and a molecular weight of 423.30 g/mol. Its IUPAC name is oxolan-2-ylmethyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
PubChem CID141067831
Molecular FormulaC20H20Cl2N2O4
Molecular Weight423.30 g/mol
Exact Mass422.08
IUPAC Nameoxolan-2-ylmethyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
SMILESCC(C(=O)OCC1CCCO1)c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1
InChIInChI=1S/C20H20Cl2N2O4/c1-12(20(26)28-11-15-3-2-8-27-15)13-4-6-14(7-5-13)24-19(25)18-16(21)9-23-10-17(18)22/h4-7,9-10,12,15H,2-3,8,11H2,1H3,(H,24,25)
InChIKeyAPQIFCXACFZDMS-UHFFFAOYSA-N
XLogP4.47
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 ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopentyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 141067805
2,2-dimethylpropyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 141067812
2,3-dihydroxypropyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 141067803
2,3,5-trichloro-6-hydroxy-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 112843659
N-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]pyridine-4-carboxamide
CID 7447165
4-[[(2R)-2-[[(2R)-oxolan-2-yl]methoxy]propanoyl]amino]benzoic acid
CID 97233672
N-(oxolan-2-ylmethyl)-5-(4-propan-2-ylanilino)pyridine-3-carboxamide
CID 109228822
[4-[1-[2-(oxolan-2-yl)ethylamino]ethyl]phenyl]urea
CID 61039249
(2R)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-3-(oxolan-2-yl)propanoic acid
CID 173113013
oxolan-2-ylmethyl 2-aminopropanoate
CID 61279087
N-(4-acetamidophenyl)-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 40642293
[(2S)-oxolan-2-yl]methyl 5-(4-chloroanilino)-5-oxopentanoate
CID 7791264

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?
The IUPAC name of oxolan-2-ylmethyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (CID 141067831) is oxolan-2-ylmethyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate.
What is the SMILES notation for oxolan-2-ylmethyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?
The canonical SMILES for oxolan-2-ylmethyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate is CC(C(=O)OCC1CCCO1)c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1.
What is the InChIKey of oxolan-2-ylmethyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?
The InChIKey is APQIFCXACFZDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O4/c1-12(20(26)28-11-15-3-2-8-27-15)13-4-6-14(7-5-13)24-19(25)18-16(21)9-23-10-17(18)22/h4-7,9-10,12,15H,2-3,8,11H2,1H3,(H,24,25).
What are the key properties of oxolan-2-ylmethyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?
oxolan-2-ylmethyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate has a molecular weight of 423.30 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate is sourced from PubChem (CID 141067831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).