4-[[(1S,2R)-1-hydroxy-8-methoxy-1,2-dihydronaphthalen-2-yl]methyl]-2-oxochromene-3-carbonitrile

C22H17NO4 — CID 132524676

IUPAC4-[[(1S,2R)-1-hydroxy-8-methoxy-1,2-dihydronaphthalen-2-yl]methyl]-2-oxochromene-3-carbonitrile
SMILESCOc1cccc2c1[C@@H](O)[C@H](Cc1c(C#N)c(=O)oc3ccccc13)C=C2
InChIInChI=1S/C22H17NO4/c1-26-19-8-4-5-13-9-10-14(21(24)20(13)19)11-16-15-6-2-3-7-18(15)27-22(25)17(16)12-23/h2-10,14,21,24H,11H2,1H3/t14-,21-/m0/s1
InChIKeyHVVCFKZMJJQJSX-QKKBWIMNSA-N
MW359.38 g/mol
LogP3.59
Rot. Bonds3

About 4-[[(1S,2R)-1-hydroxy-8-methoxy-1,2-dihydronaphthalen-2-yl]methyl]-2-oxochromene-3-carbonitrile

4-[[(1S,2R)-1-hydroxy-8-methoxy-1,2-dihydronaphthalen-2-yl]methyl]-2-oxochromene-3-carbonitrile (PubChem CID 132524676) has the molecular formula C22H17NO4 and a molecular weight of 359.38 g/mol. Its IUPAC name is 4-[[(1S,2R)-1-hydroxy-8-methoxy-1,2-dihydronaphthalen-2-yl]methyl]-2-oxochromene-3-carbonitrile.

Molecular Properties

Compound Name4-[[(1S,2R)-1-hydroxy-8-methoxy-1,2-dihydronaphthalen-2-yl]methyl]-2-oxochromene-3-carbonitrile
PubChem CID132524676
Molecular FormulaC22H17NO4
Molecular Weight359.38 g/mol
Exact Mass359.12
IUPAC Name4-[[(1S,2R)-1-hydroxy-8-methoxy-1,2-dihydronaphthalen-2-yl]methyl]-2-oxochromene-3-carbonitrile
SMILESCOc1cccc2c1[C@@H](O)[C@H](Cc1c(C#N)c(=O)oc3ccccc13)C=C2
InChIInChI=1S/C22H17NO4/c1-26-19-8-4-5-13-9-10-14(21(24)20(13)19)11-16-15-6-2-3-7-18(15)27-22(25)17(16)12-23/h2-10,14,21,24H,11H2,1H3/t14-,21-/m0/s1
InChIKeyHVVCFKZMJJQJSX-QKKBWIMNSA-N
XLogP3.59
TPSA83.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R)-1-hydroxy-8-methoxy-1,2-dihydronaphthalen-2-yl]methyl]-2-oxochromene-3-carbonitrile?
The IUPAC name of 4-[[(1S,2R)-1-hydroxy-8-methoxy-1,2-dihydronaphthalen-2-yl]methyl]-2-oxochromene-3-carbonitrile (CID 132524676) is 4-[[(1S,2R)-1-hydroxy-8-methoxy-1,2-dihydronaphthalen-2-yl]methyl]-2-oxochromene-3-carbonitrile.
What is the SMILES notation for 4-[[(1S,2R)-1-hydroxy-8-methoxy-1,2-dihydronaphthalen-2-yl]methyl]-2-oxochromene-3-carbonitrile?
The canonical SMILES for 4-[[(1S,2R)-1-hydroxy-8-methoxy-1,2-dihydronaphthalen-2-yl]methyl]-2-oxochromene-3-carbonitrile is COc1cccc2c1[C@@H](O)[C@H](Cc1c(C#N)c(=O)oc3ccccc13)C=C2.
What is the InChIKey of 4-[[(1S,2R)-1-hydroxy-8-methoxy-1,2-dihydronaphthalen-2-yl]methyl]-2-oxochromene-3-carbonitrile?
The InChIKey is HVVCFKZMJJQJSX-QKKBWIMNSA-N. The full InChI is InChI=1S/C22H17NO4/c1-26-19-8-4-5-13-9-10-14(21(24)20(13)19)11-16-15-6-2-3-7-18(15)27-22(25)17(16)12-23/h2-10,14,21,24H,11H2,1H3/t14-,21-/m0/s1.
What are the key properties of 4-[[(1S,2R)-1-hydroxy-8-methoxy-1,2-dihydronaphthalen-2-yl]methyl]-2-oxochromene-3-carbonitrile?
4-[[(1S,2R)-1-hydroxy-8-methoxy-1,2-dihydronaphthalen-2-yl]methyl]-2-oxochromene-3-carbonitrile has a molecular weight of 359.38 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2R)-1-hydroxy-8-methoxy-1,2-dihydronaphthalen-2-yl]methyl]-2-oxochromene-3-carbonitrile is sourced from PubChem (CID 132524676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).