4-(6-hydroxy-4-methyl-2H-chromen-3-yl)-2-methoxybenzonitrile

C18H15NO3 — CID 121430335

IUPAC4-(6-hydroxy-4-methyl-2H-chromen-3-yl)-2-methoxybenzonitrile
SMILESCOc1cc(C2=C(C)c3cc(O)ccc3OC2)ccc1C#N
InChIInChI=1S/C18H15NO3/c1-11-15-8-14(20)5-6-17(15)22-10-16(11)12-3-4-13(9-19)18(7-12)21-2/h3-8,20H,10H2,1-2H3
InChIKeyVDICYUJIARORGP-UHFFFAOYSA-N
MW293.32 g/mol
LogP3.60
Rot. Bonds2

About 4-(6-hydroxy-4-methyl-2H-chromen-3-yl)-2-methoxybenzonitrile

4-(6-hydroxy-4-methyl-2H-chromen-3-yl)-2-methoxybenzonitrile (PubChem CID 121430335) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-(6-hydroxy-4-methyl-2H-chromen-3-yl)-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-(6-hydroxy-4-methyl-2H-chromen-3-yl)-2-methoxybenzonitrile
PubChem CID121430335
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name4-(6-hydroxy-4-methyl-2H-chromen-3-yl)-2-methoxybenzonitrile
SMILESCOc1cc(C2=C(C)c3cc(O)ccc3OC2)ccc1C#N
InChIInChI=1S/C18H15NO3/c1-11-15-8-14(20)5-6-17(15)22-10-16(11)12-3-4-13(9-19)18(7-12)21-2/h3-8,20H,10H2,1-2H3
InChIKeyVDICYUJIARORGP-UHFFFAOYSA-N
XLogP3.60
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-hydroxy-4-methyl-2H-chromen-3-yl)-2-methoxybenzonitrile?
The IUPAC name of 4-(6-hydroxy-4-methyl-2H-chromen-3-yl)-2-methoxybenzonitrile (CID 121430335) is 4-(6-hydroxy-4-methyl-2H-chromen-3-yl)-2-methoxybenzonitrile.
What is the SMILES notation for 4-(6-hydroxy-4-methyl-2H-chromen-3-yl)-2-methoxybenzonitrile?
The canonical SMILES for 4-(6-hydroxy-4-methyl-2H-chromen-3-yl)-2-methoxybenzonitrile is COc1cc(C2=C(C)c3cc(O)ccc3OC2)ccc1C#N.
What is the InChIKey of 4-(6-hydroxy-4-methyl-2H-chromen-3-yl)-2-methoxybenzonitrile?
The InChIKey is VDICYUJIARORGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3/c1-11-15-8-14(20)5-6-17(15)22-10-16(11)12-3-4-13(9-19)18(7-12)21-2/h3-8,20H,10H2,1-2H3.
What are the key properties of 4-(6-hydroxy-4-methyl-2H-chromen-3-yl)-2-methoxybenzonitrile?
4-(6-hydroxy-4-methyl-2H-chromen-3-yl)-2-methoxybenzonitrile has a molecular weight of 293.32 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-hydroxy-4-methyl-2H-chromen-3-yl)-2-methoxybenzonitrile is sourced from PubChem (CID 121430335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).