[6-cyano-2,2,3-trimethyl-4-[(2-oxo-1H-pyridin-4-yl)oxy]-4H-chromen-3-yl] formate

C19H18N2O5 — CID 22122801

IUPAC[6-cyano-2,2,3-trimethyl-4-[(2-oxo-1H-pyridin-4-yl)oxy]-4H-chromen-3-yl] formate
SMILESCC1(C)Oc2ccc(C#N)cc2C(Oc2cc[nH]c(=O)c2)C1(C)OC=O
InChIInChI=1S/C19H18N2O5/c1-18(2)19(3,24-11-22)17(25-13-6-7-21-16(23)9-13)14-8-12(10-20)4-5-15(14)26-18/h4-9,11,17H,1-3H3,(H,21,23)
InChIKeyBGEHYEMIHHEMLX-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.47
Rot. Bonds4

About [6-cyano-2,2,3-trimethyl-4-[(2-oxo-1H-pyridin-4-yl)oxy]-4H-chromen-3-yl] formate

[6-cyano-2,2,3-trimethyl-4-[(2-oxo-1H-pyridin-4-yl)oxy]-4H-chromen-3-yl] formate (PubChem CID 22122801) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is [6-cyano-2,2,3-trimethyl-4-[(2-oxo-1H-pyridin-4-yl)oxy]-4H-chromen-3-yl] formate.

Molecular Properties

Compound Name[6-cyano-2,2,3-trimethyl-4-[(2-oxo-1H-pyridin-4-yl)oxy]-4H-chromen-3-yl] formate
PubChem CID22122801
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name[6-cyano-2,2,3-trimethyl-4-[(2-oxo-1H-pyridin-4-yl)oxy]-4H-chromen-3-yl] formate
SMILESCC1(C)Oc2ccc(C#N)cc2C(Oc2cc[nH]c(=O)c2)C1(C)OC=O
InChIInChI=1S/C19H18N2O5/c1-18(2)19(3,24-11-22)17(25-13-6-7-21-16(23)9-13)14-8-12(10-20)4-5-15(14)26-18/h4-9,11,17H,1-3H3,(H,21,23)
InChIKeyBGEHYEMIHHEMLX-UHFFFAOYSA-N
XLogP2.47
TPSA101.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyrimidin-4-yl)oxy]-4H-chromene-6-carbonitrile
CID 22122724
(3S,4R)-3-hydroxy-2,2,3-trimethyl-4-(3-oxocyclopenten-1-yl)oxy-4H-chromene-6-carbonitrile
CID 15711907
(1aR,7bR)-1a,2,2-trimethyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile
CID 15925478
4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 14517989
(3S,4R)-3-hydroxy-2,2,3-trimethyl-4-[(4-methyl-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)oxy]-4H-chromene-6-carbonitrile
CID 15231584
N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)formamide
CID 15634848
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]formamide
CID 54513636
3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyridazin-3-yl)amino]-4H-chromene-6-carbonitrile
CID 22122767
3-hydroxy-4-(4-methoxy-2-oxo-1-pyridinyl)-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122890
4-[[3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]oxy]-1H-pyridin-2-one
CID 19888561
(2S,4aR,10bS)-2,5,5-trimethyl-3-oxo-1,2,4a,10b-tetrahydrochromeno[3,4-b][1,4]oxazine-9-carbonitrile
CID 54578756
(3R,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxopropyl)-3,4-dihydrochromene-6-carbonitrile
CID 18643455

Frequently Asked Questions

What is the IUPAC name of [6-cyano-2,2,3-trimethyl-4-[(2-oxo-1H-pyridin-4-yl)oxy]-4H-chromen-3-yl] formate?
The IUPAC name of [6-cyano-2,2,3-trimethyl-4-[(2-oxo-1H-pyridin-4-yl)oxy]-4H-chromen-3-yl] formate (CID 22122801) is [6-cyano-2,2,3-trimethyl-4-[(2-oxo-1H-pyridin-4-yl)oxy]-4H-chromen-3-yl] formate.
What is the SMILES notation for [6-cyano-2,2,3-trimethyl-4-[(2-oxo-1H-pyridin-4-yl)oxy]-4H-chromen-3-yl] formate?
The canonical SMILES for [6-cyano-2,2,3-trimethyl-4-[(2-oxo-1H-pyridin-4-yl)oxy]-4H-chromen-3-yl] formate is CC1(C)Oc2ccc(C#N)cc2C(Oc2cc[nH]c(=O)c2)C1(C)OC=O.
What is the InChIKey of [6-cyano-2,2,3-trimethyl-4-[(2-oxo-1H-pyridin-4-yl)oxy]-4H-chromen-3-yl] formate?
The InChIKey is BGEHYEMIHHEMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-18(2)19(3,24-11-22)17(25-13-6-7-21-16(23)9-13)14-8-12(10-20)4-5-15(14)26-18/h4-9,11,17H,1-3H3,(H,21,23).
What are the key properties of [6-cyano-2,2,3-trimethyl-4-[(2-oxo-1H-pyridin-4-yl)oxy]-4H-chromen-3-yl] formate?
[6-cyano-2,2,3-trimethyl-4-[(2-oxo-1H-pyridin-4-yl)oxy]-4H-chromen-3-yl] formate has a molecular weight of 354.36 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-cyano-2,2,3-trimethyl-4-[(2-oxo-1H-pyridin-4-yl)oxy]-4H-chromen-3-yl] formate is sourced from PubChem (CID 22122801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).