(Z)-4-hydroxy-6-(6-naphthalen-2-yloxy-2-pyridinyl)hept-3-en-2-one

C22H21NO3 — CID 58106868

IUPAC(Z)-4-hydroxy-6-(6-naphthalen-2-yloxy-2-pyridinyl)hept-3-en-2-one
SMILESCC(=O)/C=C(\O)CC(C)c1cccc(Oc2ccc3ccccc3c2)n1
InChIInChI=1S/C22H21NO3/c1-15(12-19(25)13-16(2)24)21-8-5-9-22(23-21)26-20-11-10-17-6-3-4-7-18(17)14-20/h3-11,13-15,25H,12H2,1-2H3/b19-13-
InChIKeyPMRZDHVOJLFWLJ-UYRXBGFRSA-N
MW347.41 g/mol
LogP5.55
Rot. Bonds6

About (Z)-4-hydroxy-6-(6-naphthalen-2-yloxy-2-pyridinyl)hept-3-en-2-one

(Z)-4-hydroxy-6-(6-naphthalen-2-yloxy-2-pyridinyl)hept-3-en-2-one (PubChem CID 58106868) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is (Z)-4-hydroxy-6-(6-naphthalen-2-yloxy-2-pyridinyl)hept-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-hydroxy-6-(6-naphthalen-2-yloxy-2-pyridinyl)hept-3-en-2-one
PubChem CID58106868
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name(Z)-4-hydroxy-6-(6-naphthalen-2-yloxy-2-pyridinyl)hept-3-en-2-one
SMILESCC(=O)/C=C(\O)CC(C)c1cccc(Oc2ccc3ccccc3c2)n1
InChIInChI=1S/C22H21NO3/c1-15(12-19(25)13-16(2)24)21-8-5-9-22(23-21)26-20-11-10-17-6-3-4-7-18(17)14-20/h3-11,13-15,25H,12H2,1-2H3/b19-13-
InChIKeyPMRZDHVOJLFWLJ-UYRXBGFRSA-N
XLogP5.55
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.41
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(6-phenoxy-2-pyridinyl)ethanethiol
CID 13002991
3-methyl-4-naphthalen-2-yloxybut-2-enoic acid
CID 77005452
4-chloro-6-naphthalen-2-yloxy-2-propan-2-ylpyrimidine
CID 80944180
ethane;ethanol;methane;2-methylpropane;2-naphthalen-2-yloxynaphthalene
CID 161131721
[(1R)-1-cyanoethyl] 2-naphthalen-2-yloxyacetate
CID 8821377
6-(4-propan-2-ylphenoxy)pyridine-2-carboxylic acid
CID 62253003
2-naphthalen-2-yloxypropane-1,1-diol
CID 91391237
(3S)-3-naphthalen-2-ylbutanoic acid
CID 11350489
3-naphthalen-2-yloxybenzoic acid
CID 10587676
2-amino-3-methyl-5-(6-phenoxy-2-pyridinyl)pentanoic acid
CID 57138403
N-(3-naphthalen-2-yloxyphenyl)acetamide
CID 71156920
1-(6-phenoxy-2-pyridinyl)ethyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate
CID 88718056

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-6-(6-naphthalen-2-yloxy-2-pyridinyl)hept-3-en-2-one?
The IUPAC name of (Z)-4-hydroxy-6-(6-naphthalen-2-yloxy-2-pyridinyl)hept-3-en-2-one (CID 58106868) is (Z)-4-hydroxy-6-(6-naphthalen-2-yloxy-2-pyridinyl)hept-3-en-2-one.
What is the SMILES notation for (Z)-4-hydroxy-6-(6-naphthalen-2-yloxy-2-pyridinyl)hept-3-en-2-one?
The canonical SMILES for (Z)-4-hydroxy-6-(6-naphthalen-2-yloxy-2-pyridinyl)hept-3-en-2-one is CC(=O)/C=C(\O)CC(C)c1cccc(Oc2ccc3ccccc3c2)n1.
What is the InChIKey of (Z)-4-hydroxy-6-(6-naphthalen-2-yloxy-2-pyridinyl)hept-3-en-2-one?
The InChIKey is PMRZDHVOJLFWLJ-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H21NO3/c1-15(12-19(25)13-16(2)24)21-8-5-9-22(23-21)26-20-11-10-17-6-3-4-7-18(17)14-20/h3-11,13-15,25H,12H2,1-2H3/b19-13-.
What are the key properties of (Z)-4-hydroxy-6-(6-naphthalen-2-yloxy-2-pyridinyl)hept-3-en-2-one?
(Z)-4-hydroxy-6-(6-naphthalen-2-yloxy-2-pyridinyl)hept-3-en-2-one has a molecular weight of 347.41 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-6-(6-naphthalen-2-yloxy-2-pyridinyl)hept-3-en-2-one is sourced from PubChem (CID 58106868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).