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

C18H18Cl2N2O5 — CID 141067803

IUPAC2,3-dihydroxypropyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
SMILESCC(C(=O)OCC(O)CO)c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1
InChIInChI=1S/C18H18Cl2N2O5/c1-10(18(26)27-9-13(24)8-23)11-2-4-12(5-3-11)22-17(25)16-14(19)6-21-7-15(16)20/h2-7,10,13,23-24H,8-9H2,1H3,(H,22,25)
InChIKeyCPUUARVYIFJDPC-UHFFFAOYSA-N
MW413.26 g/mol
LogP2.64
Rot. Bonds7

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

2,3-dihydroxypropyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (PubChem CID 141067803) has the molecular formula C18H18Cl2N2O5 and a molecular weight of 413.26 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
PubChem CID141067803
Molecular FormulaC18H18Cl2N2O5
Molecular Weight413.26 g/mol
Exact Mass412.06
IUPAC Name2,3-dihydroxypropyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
SMILESCC(C(=O)OCC(O)CO)c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1
InChIInChI=1S/C18H18Cl2N2O5/c1-10(18(26)27-9-13(24)8-23)11-2-4-12(5-3-11)22-17(25)16-14(19)6-21-7-15(16)20/h2-7,10,13,23-24H,8-9H2,1H3,(H,22,25)
InChIKeyCPUUARVYIFJDPC-UHFFFAOYSA-N
XLogP2.64
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2,3-dihydroxypropyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?
The IUPAC name of 2,3-dihydroxypropyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (CID 141067803) is 2,3-dihydroxypropyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?
The canonical SMILES for 2,3-dihydroxypropyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate is CC(C(=O)OCC(O)CO)c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1.
What is the InChIKey of 2,3-dihydroxypropyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?
The InChIKey is CPUUARVYIFJDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O5/c1-10(18(26)27-9-13(24)8-23)11-2-4-12(5-3-11)22-17(25)16-14(19)6-21-7-15(16)20/h2-7,10,13,23-24H,8-9H2,1H3,(H,22,25).
What are the key properties of 2,3-dihydroxypropyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?
2,3-dihydroxypropyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate has a molecular weight of 413.26 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate is sourced from PubChem (CID 141067803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).