4-[[3-methyl-5-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexan-1-one

C20H21NO2 — CID 129252130

IUPAC4-[[3-methyl-5-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexan-1-one
SMILESCc1ccc(Oc2cc(C)cc(C=C3CCC(=O)CC3)c2)nc1
InChIInChI=1S/C20H21NO2/c1-14-3-8-20(21-13-14)23-19-10-15(2)9-17(12-19)11-16-4-6-18(22)7-5-16/h3,8-13H,4-7H2,1-2H3
InChIKeyOFSNCDPCQVBGFM-UHFFFAOYSA-N
MW307.39 g/mol
LogP5.02
Rot. Bonds3

About 4-[[3-methyl-5-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexan-1-one

4-[[3-methyl-5-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexan-1-one (PubChem CID 129252130) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-[[3-methyl-5-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name4-[[3-methyl-5-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexan-1-one
PubChem CID129252130
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name4-[[3-methyl-5-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexan-1-one
SMILESCc1ccc(Oc2cc(C)cc(C=C3CCC(=O)CC3)c2)nc1
InChIInChI=1S/C20H21NO2/c1-14-3-8-20(21-13-14)23-19-10-15(2)9-17(12-19)11-16-4-6-18(22)7-5-16/h3,8-13H,4-7H2,1-2H3
InChIKeyOFSNCDPCQVBGFM-UHFFFAOYSA-N
XLogP5.02
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.39
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 4888
Nicotinic acid, 3-methylphenyl ester
CID 532681
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CID 295859
3,5-Dimethylphenyl nicotinate
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3-(3-Methoxyphenyl)-1-(4-pyridinyl)-2-propen-1-one
CID 5837372
3-(3-Methoxy-phenyl)-1-pyridin-3-YL-propenone
CID 6258621
(R)-3-(4-(3-(4-ethyl-2-(pyridin-4-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 11235859
3-(3-Methoxybenzylidene)anabaseine
CID 11637689
3-(4-Butoxy-phenyl)-pyridine
CID 11817019
(E)-1-(3-methoxyphenyl)-3-(3-pyridyl)prop-2-en-1-one
CID 19560590
Adamantan-1-yl-[2-(6-methoxy-pyridin-3-yl)-cyclopropyl]-methanone
CID 25066817
3-(4-((R)-3-(4-ethyl-2-(pyridin-3-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 44439626

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methyl-5-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexan-1-one?
The IUPAC name of 4-[[3-methyl-5-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexan-1-one (CID 129252130) is 4-[[3-methyl-5-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexan-1-one.
What is the SMILES notation for 4-[[3-methyl-5-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexan-1-one?
The canonical SMILES for 4-[[3-methyl-5-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexan-1-one is Cc1ccc(Oc2cc(C)cc(C=C3CCC(=O)CC3)c2)nc1.
What is the InChIKey of 4-[[3-methyl-5-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexan-1-one?
The InChIKey is OFSNCDPCQVBGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-14-3-8-20(21-13-14)23-19-10-15(2)9-17(12-19)11-16-4-6-18(22)7-5-16/h3,8-13H,4-7H2,1-2H3.
What are the key properties of 4-[[3-methyl-5-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexan-1-one?
4-[[3-methyl-5-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexan-1-one has a molecular weight of 307.39 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methyl-5-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexan-1-one is sourced from PubChem (CID 129252130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).