(2S)-2-hydroxy-1-[6-[4-(4-isocyanophenoxy)phenyl]-2-pyridinyl]butan-1-one

C22H18N2O3 — CID 157297703

IUPAC(2S)-2-hydroxy-1-[6-[4-(4-isocyanophenoxy)phenyl]-2-pyridinyl]butan-1-one
SMILES[C-]#[N+]c1ccc(Oc2ccc(-c3cccc(C(=O)[C@@H](O)CC)n3)cc2)cc1
InChIInChI=1S/C22H18N2O3/c1-3-21(25)22(26)20-6-4-5-19(24-20)15-7-11-17(12-8-15)27-18-13-9-16(23-2)10-14-18/h4-14,21,25H,3H2,1H3/t21-/m0/s1
InChIKeyQNPKMMRNHRCZOQ-NRFANRHFSA-N
MW358.40 g/mol
LogP5.05
Rot. Bonds6

About (2S)-2-hydroxy-1-[6-[4-(4-isocyanophenoxy)phenyl]-2-pyridinyl]butan-1-one

(2S)-2-hydroxy-1-[6-[4-(4-isocyanophenoxy)phenyl]-2-pyridinyl]butan-1-one (PubChem CID 157297703) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is (2S)-2-hydroxy-1-[6-[4-(4-isocyanophenoxy)phenyl]-2-pyridinyl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-hydroxy-1-[6-[4-(4-isocyanophenoxy)phenyl]-2-pyridinyl]butan-1-one
PubChem CID157297703
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Name(2S)-2-hydroxy-1-[6-[4-(4-isocyanophenoxy)phenyl]-2-pyridinyl]butan-1-one
SMILES[C-]#[N+]c1ccc(Oc2ccc(-c3cccc(C(=O)[C@@H](O)CC)n3)cc2)cc1
InChIInChI=1S/C22H18N2O3/c1-3-21(25)22(26)20-6-4-5-19(24-20)15-7-11-17(12-8-15)27-18-13-9-16(23-2)10-14-18/h4-14,21,25H,3H2,1H3/t21-/m0/s1
InChIKeyQNPKMMRNHRCZOQ-NRFANRHFSA-N
XLogP5.05
TPSA63.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.40
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylate
CID 66666760
6-[4-(4-trimethylstannylphenoxy)phenyl]pyridine-2-carboxamide
CID 59501986
(1R)-1-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-hydroxybutan-2-one
CID 121354458
2-(4-isocyanophenyl)-6-methylpyridine
CID 58861254
N-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 56643700
N-[(3S)-7-amino-2-oxoheptan-3-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 118343436
2-[[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]amino]ethyl-trimethylazanium formate
CID 71566573
(2S)-2-[[6-(4-fluorophenyl)pyridine-2-carbonyl]amino]butanoic acid
CID 170211571
methyl (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methylamino]propanoate
CID 66806428
N-hydroxy-6-(4-phenylmethoxyphenyl)pyridine-2-carboxamide
CID 87562744
2-bromo-1-[2-methyl-6-[4-(4-methylphenoxy)phenyl]-3-pyridinyl]ethanone
CID 91871576
6-[4-(4-fluorophenoxy)phenyl]-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-2-carboxamide bromide
CID 71566495

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-1-[6-[4-(4-isocyanophenoxy)phenyl]-2-pyridinyl]butan-1-one?
The IUPAC name of (2S)-2-hydroxy-1-[6-[4-(4-isocyanophenoxy)phenyl]-2-pyridinyl]butan-1-one (CID 157297703) is (2S)-2-hydroxy-1-[6-[4-(4-isocyanophenoxy)phenyl]-2-pyridinyl]butan-1-one.
What is the SMILES notation for (2S)-2-hydroxy-1-[6-[4-(4-isocyanophenoxy)phenyl]-2-pyridinyl]butan-1-one?
The canonical SMILES for (2S)-2-hydroxy-1-[6-[4-(4-isocyanophenoxy)phenyl]-2-pyridinyl]butan-1-one is [C-]#[N+]c1ccc(Oc2ccc(-c3cccc(C(=O)[C@@H](O)CC)n3)cc2)cc1.
What is the InChIKey of (2S)-2-hydroxy-1-[6-[4-(4-isocyanophenoxy)phenyl]-2-pyridinyl]butan-1-one?
The InChIKey is QNPKMMRNHRCZOQ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H18N2O3/c1-3-21(25)22(26)20-6-4-5-19(24-20)15-7-11-17(12-8-15)27-18-13-9-16(23-2)10-14-18/h4-14,21,25H,3H2,1H3/t21-/m0/s1.
What are the key properties of (2S)-2-hydroxy-1-[6-[4-(4-isocyanophenoxy)phenyl]-2-pyridinyl]butan-1-one?
(2S)-2-hydroxy-1-[6-[4-(4-isocyanophenoxy)phenyl]-2-pyridinyl]butan-1-one has a molecular weight of 358.40 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-1-[6-[4-(4-isocyanophenoxy)phenyl]-2-pyridinyl]butan-1-one is sourced from PubChem (CID 157297703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).