2-[2-[3-hydroxy-5-methoxy-4-(3-methylbut-3-enyl)phenyl]ethenyl]-1H-pyridin-4-one

C19H21NO3 — CID 154074901

IUPAC2-[2-[3-hydroxy-5-methoxy-4-(3-methylbut-3-enyl)phenyl]ethenyl]-1H-pyridin-4-one
SMILESC=C(C)CCc1c(O)cc(C=Cc2cc(=O)cc[nH]2)cc1OC
InChIInChI=1S/C19H21NO3/c1-13(2)4-7-17-18(22)10-14(11-19(17)23-3)5-6-15-12-16(21)8-9-20-15/h5-6,8-12,22H,1,4,7H2,2-3H3,(H,20,21)
InChIKeyKDIDXDJJTILRAH-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.77
Rot. Bonds6

About 2-[2-[3-hydroxy-5-methoxy-4-(3-methylbut-3-enyl)phenyl]ethenyl]-1H-pyridin-4-one

2-[2-[3-hydroxy-5-methoxy-4-(3-methylbut-3-enyl)phenyl]ethenyl]-1H-pyridin-4-one (PubChem CID 154074901) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[2-[3-hydroxy-5-methoxy-4-(3-methylbut-3-enyl)phenyl]ethenyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name2-[2-[3-hydroxy-5-methoxy-4-(3-methylbut-3-enyl)phenyl]ethenyl]-1H-pyridin-4-one
PubChem CID154074901
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name2-[2-[3-hydroxy-5-methoxy-4-(3-methylbut-3-enyl)phenyl]ethenyl]-1H-pyridin-4-one
SMILESC=C(C)CCc1c(O)cc(C=Cc2cc(=O)cc[nH]2)cc1OC
InChIInChI=1S/C19H21NO3/c1-13(2)4-7-17-18(22)10-14(11-19(17)23-3)5-6-15-12-16(21)8-9-20-15/h5-6,8-12,22H,1,4,7H2,2-3H3,(H,20,21)
InChIKeyKDIDXDJJTILRAH-UHFFFAOYSA-N
XLogP3.77
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-cyclohexylethenyl)-3-methoxy-2-(3-methylbut-3-enyl)phenol
CID 154076842
3-methoxy-2-(3-methylbut-3-enyl)-5-(2-phenylprop-1-enyl)phenol
CID 154074924
2-[3-methoxy-2-(3-methylbut-3-enyl)-5-(2-phenylethenyl)phenoxy]-2-oxoacetic acid
CID 154076826
2-hydroxy-4-methoxy-6-[2-(4-methoxyphenyl)ethenyl]-3-(3-methylbut-3-enyl)benzoic acid
CID 154074948
methyl 4,6-dimethoxy-3-(3-methylbut-3-enyl)-2-(2-phenylethenyl)benzoate
CID 154074852
3-methoxy-4-(3-methylbut-3-enyl)-5-phenylphenol
CID 18546454
2-ethyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
CID 139943086
4-[2-[3,5-dimethoxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]phenol
CID 78200712
6-[2-(2,6-dimethoxyphenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid
CID 154074952
4-methoxy-3-(3-methylbut-3-enyl)-2-oxalooxy-6-(2-phenylethenyl)benzoic acid
CID 154076809
3-methoxy-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-2-(3-methylbut-2-enyl)phenol
CID 121371140
ethyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-pyrrole-3-carboxylate
CID 23567916

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-hydroxy-5-methoxy-4-(3-methylbut-3-enyl)phenyl]ethenyl]-1H-pyridin-4-one?
The IUPAC name of 2-[2-[3-hydroxy-5-methoxy-4-(3-methylbut-3-enyl)phenyl]ethenyl]-1H-pyridin-4-one (CID 154074901) is 2-[2-[3-hydroxy-5-methoxy-4-(3-methylbut-3-enyl)phenyl]ethenyl]-1H-pyridin-4-one.
What is the SMILES notation for 2-[2-[3-hydroxy-5-methoxy-4-(3-methylbut-3-enyl)phenyl]ethenyl]-1H-pyridin-4-one?
The canonical SMILES for 2-[2-[3-hydroxy-5-methoxy-4-(3-methylbut-3-enyl)phenyl]ethenyl]-1H-pyridin-4-one is C=C(C)CCc1c(O)cc(C=Cc2cc(=O)cc[nH]2)cc1OC.
What is the InChIKey of 2-[2-[3-hydroxy-5-methoxy-4-(3-methylbut-3-enyl)phenyl]ethenyl]-1H-pyridin-4-one?
The InChIKey is KDIDXDJJTILRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-13(2)4-7-17-18(22)10-14(11-19(17)23-3)5-6-15-12-16(21)8-9-20-15/h5-6,8-12,22H,1,4,7H2,2-3H3,(H,20,21).
What are the key properties of 2-[2-[3-hydroxy-5-methoxy-4-(3-methylbut-3-enyl)phenyl]ethenyl]-1H-pyridin-4-one?
2-[2-[3-hydroxy-5-methoxy-4-(3-methylbut-3-enyl)phenyl]ethenyl]-1H-pyridin-4-one has a molecular weight of 311.38 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-hydroxy-5-methoxy-4-(3-methylbut-3-enyl)phenyl]ethenyl]-1H-pyridin-4-one is sourced from PubChem (CID 154074901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).