2-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

C20H23N3O4 — CID 42955366

IUPAC2-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESC/C=C/c1ccc(OCC(O)Cn2nc(C)c(C)c(C#N)c2=O)c(OC)c1
InChIInChI=1S/C20H23N3O4/c1-5-6-15-7-8-18(19(9-15)26-4)27-12-16(24)11-23-20(25)17(10-21)13(2)14(3)22-23/h5-9,16,24H,11-12H2,1-4H3/b6-5+
InChIKeyDWUHQMWGMKUPRP-AATRIKPKSA-N
MW369.42 g/mol
LogP2.21
Rot. Bonds7

About 2-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

2-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (PubChem CID 42955366) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
PubChem CID42955366
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name2-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESC/C=C/c1ccc(OCC(O)Cn2nc(C)c(C)c(C#N)c2=O)c(OC)c1
InChIInChI=1S/C20H23N3O4/c1-5-6-15-7-8-18(19(9-15)26-4)27-12-16(24)11-23-20(25)17(10-21)13(2)14(3)22-23/h5-9,16,24H,11-12H2,1-4H3/b6-5+
InChIKeyDWUHQMWGMKUPRP-AATRIKPKSA-N
XLogP2.21
TPSA97.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
CID 24654112
3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]quinazolin-4-one
CID 51283429
3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 24562581
3-[2-methoxy-4-[(Z)-prop-1-enyl]phenoxy]propane-1,2-diol
CID 20839076
2-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 95584344
(3aR,7aR)-2-[(2R)-2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 129420701
3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
CID 42933956
(2R)-1-(azocan-1-ium-1-yl)-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
CID 2510300
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol;dihydrochloride
CID 45283603
1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
CID 6219262
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
CID 55832405
cyclopropyl-[(2R)-2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]azanium
CID 7830788

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 2-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (CID 42955366) is 2-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 2-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 2-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is C/C=C/c1ccc(OCC(O)Cn2nc(C)c(C)c(C#N)c2=O)c(OC)c1.
What is the InChIKey of 2-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The InChIKey is DWUHQMWGMKUPRP-AATRIKPKSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-5-6-15-7-8-18(19(9-15)26-4)27-12-16(24)11-23-20(25)17(10-21)13(2)14(3)22-23/h5-9,16,24H,11-12H2,1-4H3/b6-5+.
What are the key properties of 2-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
2-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile has a molecular weight of 369.42 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 42955366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).