(2R)-2-[4-(6-chloropyridazin-3-yl)oxyphenoxy]-N-prop-2-ynoxypropanamide

C16H14ClN3O4 — CID 88551425

IUPAC(2R)-2-[4-(6-chloropyridazin-3-yl)oxyphenoxy]-N-prop-2-ynoxypropanamide
SMILESC#CCONC(=O)[C@@H](C)Oc1ccc(Oc2ccc(Cl)nn2)cc1
InChIInChI=1S/C16H14ClN3O4/c1-3-10-22-20-16(21)11(2)23-12-4-6-13(7-5-12)24-15-9-8-14(17)18-19-15/h1,4-9,11H,10H2,2H3,(H,20,21)/t11-/m1/s1
InChIKeyQXWWLFZTHYGHCH-LLVKDONJSA-N
MW347.76 g/mol
LogP2.37
Rot. Bonds7

About (2R)-2-[4-(6-chloropyridazin-3-yl)oxyphenoxy]-N-prop-2-ynoxypropanamide

(2R)-2-[4-(6-chloropyridazin-3-yl)oxyphenoxy]-N-prop-2-ynoxypropanamide (PubChem CID 88551425) has the molecular formula C16H14ClN3O4 and a molecular weight of 347.76 g/mol. Its IUPAC name is (2R)-2-[4-(6-chloropyridazin-3-yl)oxyphenoxy]-N-prop-2-ynoxypropanamide.

Molecular Properties

Compound Name(2R)-2-[4-(6-chloropyridazin-3-yl)oxyphenoxy]-N-prop-2-ynoxypropanamide
PubChem CID88551425
Molecular FormulaC16H14ClN3O4
Molecular Weight347.76 g/mol
Exact Mass347.07
IUPAC Name(2R)-2-[4-(6-chloropyridazin-3-yl)oxyphenoxy]-N-prop-2-ynoxypropanamide
SMILESC#CCONC(=O)[C@@H](C)Oc1ccc(Oc2ccc(Cl)nn2)cc1
InChIInChI=1S/C16H14ClN3O4/c1-3-10-22-20-16(21)11(2)23-12-4-6-13(7-5-12)24-15-9-8-14(17)18-19-15/h1,4-9,11H,10H2,2H3,(H,20,21)/t11-/m1/s1
InChIKeyQXWWLFZTHYGHCH-LLVKDONJSA-N
XLogP2.37
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-N-prop-2-ynoxypropanamide
CID 71815199
N-(2-amino-2-oxoethoxy)-2-(4-chlorophenoxy)propanamide
CID 112551058
(2S)-2-(4-chlorophenoxy)-N-(2-hydroxyethoxy)propanamide
CID 164935451
(2S)-2-(4-chlorophenoxy)-N-(2-methoxyethoxy)propanamide
CID 164935442
(2S)-2-(4-chlorophenoxy)-N-(2-pyrrolidin-1-ylethoxy)propanamide
CID 164935393
2-[4-(2-hydroxypropyl)phenoxy]-N-prop-2-ynylpropanamide
CID 115495948
2-(4-methylsulfonylphenoxy)-N-prop-2-ynylpropanamide
CID 47145088
2-(4-chlorophenoxy)-N-(2-methylsulfanylethoxy)propanamide
CID 170322640
(2S)-2-(4-chlorophenoxy)-N-phenylmethoxypropanamide
CID 26179915
N-(2-methoxyethoxy)-2-(4-methoxyphenoxy)propanamide
CID 79676608
2-(4-methoxyphenoxy)-N-(2-methylpropoxy)propanamide
CID 115409892
2-(3,4-dichlorophenoxy)-N-propan-2-ylpropanamide
CID 47109802

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(6-chloropyridazin-3-yl)oxyphenoxy]-N-prop-2-ynoxypropanamide?
The IUPAC name of (2R)-2-[4-(6-chloropyridazin-3-yl)oxyphenoxy]-N-prop-2-ynoxypropanamide (CID 88551425) is (2R)-2-[4-(6-chloropyridazin-3-yl)oxyphenoxy]-N-prop-2-ynoxypropanamide.
What is the SMILES notation for (2R)-2-[4-(6-chloropyridazin-3-yl)oxyphenoxy]-N-prop-2-ynoxypropanamide?
The canonical SMILES for (2R)-2-[4-(6-chloropyridazin-3-yl)oxyphenoxy]-N-prop-2-ynoxypropanamide is C#CCONC(=O)[C@@H](C)Oc1ccc(Oc2ccc(Cl)nn2)cc1.
What is the InChIKey of (2R)-2-[4-(6-chloropyridazin-3-yl)oxyphenoxy]-N-prop-2-ynoxypropanamide?
The InChIKey is QXWWLFZTHYGHCH-LLVKDONJSA-N. The full InChI is InChI=1S/C16H14ClN3O4/c1-3-10-22-20-16(21)11(2)23-12-4-6-13(7-5-12)24-15-9-8-14(17)18-19-15/h1,4-9,11H,10H2,2H3,(H,20,21)/t11-/m1/s1.
What are the key properties of (2R)-2-[4-(6-chloropyridazin-3-yl)oxyphenoxy]-N-prop-2-ynoxypropanamide?
(2R)-2-[4-(6-chloropyridazin-3-yl)oxyphenoxy]-N-prop-2-ynoxypropanamide has a molecular weight of 347.76 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(6-chloropyridazin-3-yl)oxyphenoxy]-N-prop-2-ynoxypropanamide is sourced from PubChem (CID 88551425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).