4-(4-hydroxy-3-methoxyphenyl)-4-pyridin-3-ylbutan-2-one

C16H17NO3 — CID 44588185

IUPAC4-(4-hydroxy-3-methoxyphenyl)-4-pyridin-3-ylbutan-2-one
SMILESCOc1cc(C(CC(C)=O)c2cccnc2)ccc1O
InChIInChI=1S/C16H17NO3/c1-11(18)8-14(13-4-3-7-17-10-13)12-5-6-15(19)16(9-12)20-2/h3-7,9-10,14,19H,8H2,1-2H3
InChIKeyVWOZTIOVCDOHKM-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.91
Rot. Bonds5

About 4-(4-hydroxy-3-methoxyphenyl)-4-pyridin-3-ylbutan-2-one

4-(4-hydroxy-3-methoxyphenyl)-4-pyridin-3-ylbutan-2-one (PubChem CID 44588185) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-(4-hydroxy-3-methoxyphenyl)-4-pyridin-3-ylbutan-2-one.

Molecular Properties

Compound Name4-(4-hydroxy-3-methoxyphenyl)-4-pyridin-3-ylbutan-2-one
PubChem CID44588185
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name4-(4-hydroxy-3-methoxyphenyl)-4-pyridin-3-ylbutan-2-one
SMILESCOc1cc(C(CC(C)=O)c2cccnc2)ccc1O
InChIInChI=1S/C16H17NO3/c1-11(18)8-14(13-4-3-7-17-10-13)12-5-6-15(19)16(9-12)20-2/h3-7,9-10,14,19H,8H2,1-2H3
InChIKeyVWOZTIOVCDOHKM-UHFFFAOYSA-N
XLogP2.91
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-amino-4-pyridin-3-ylbutan-2-one
CID 59038480
(E)-N-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-N-methyl-3-pyridin-3-ylprop-2-enamide
CID 20701426
(2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
CID 736173
4-hydroxy-3-methoxybenzoic acid;pyridine-3-carboxamide
CID 139199481
2-[3-(1-pyridin-3-ylpropyl)phenoxy]acetic acid
CID 173328549
(3S)-3-azaniumyl-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 25418563
methyl 4-amino-3-pyridin-3-ylhexanoate
CID 66097725
4-(3,4-dimethoxyphenyl)-4-hydroxybutan-2-one
CID 24859749
(3S)-4-methyl-3-pyridin-3-ylpentanoic acid
CID 95426489
3-(3,4-dimethoxy-5-pyridin-3-ylphenyl)butanoic acid
CID 110447340
methyl (3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96557163
3-pyridin-3-yl-N-(3,4,5-trimethoxyphenyl)butanamide
CID 110651095

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-3-methoxyphenyl)-4-pyridin-3-ylbutan-2-one?
The IUPAC name of 4-(4-hydroxy-3-methoxyphenyl)-4-pyridin-3-ylbutan-2-one (CID 44588185) is 4-(4-hydroxy-3-methoxyphenyl)-4-pyridin-3-ylbutan-2-one.
What is the SMILES notation for 4-(4-hydroxy-3-methoxyphenyl)-4-pyridin-3-ylbutan-2-one?
The canonical SMILES for 4-(4-hydroxy-3-methoxyphenyl)-4-pyridin-3-ylbutan-2-one is COc1cc(C(CC(C)=O)c2cccnc2)ccc1O.
What is the InChIKey of 4-(4-hydroxy-3-methoxyphenyl)-4-pyridin-3-ylbutan-2-one?
The InChIKey is VWOZTIOVCDOHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11(18)8-14(13-4-3-7-17-10-13)12-5-6-15(19)16(9-12)20-2/h3-7,9-10,14,19H,8H2,1-2H3.
What are the key properties of 4-(4-hydroxy-3-methoxyphenyl)-4-pyridin-3-ylbutan-2-one?
4-(4-hydroxy-3-methoxyphenyl)-4-pyridin-3-ylbutan-2-one has a molecular weight of 271.32 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-3-methoxyphenyl)-4-pyridin-3-ylbutan-2-one is sourced from PubChem (CID 44588185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).