1-(3-hydroxy-2,2-dimethyl-6-prop-1-ynylchromen-4-yl)pyrrolidin-2-one

C18H19NO3 — CID 67921687

IUPAC1-(3-hydroxy-2,2-dimethyl-6-prop-1-ynylchromen-4-yl)pyrrolidin-2-one
SMILESCC#Cc1ccc2c(c1)C(N1CCCC1=O)=C(O)C(C)(C)O2
InChIInChI=1S/C18H19NO3/c1-4-6-12-8-9-14-13(11-12)16(17(21)18(2,3)22-14)19-10-5-7-15(19)20/h8-9,11,21H,5,7,10H2,1-3H3
InChIKeyOCHRSKPRRQOOKS-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.08
Rot. Bonds1

About 1-(3-hydroxy-2,2-dimethyl-6-prop-1-ynylchromen-4-yl)pyrrolidin-2-one

1-(3-hydroxy-2,2-dimethyl-6-prop-1-ynylchromen-4-yl)pyrrolidin-2-one (PubChem CID 67921687) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 1-(3-hydroxy-2,2-dimethyl-6-prop-1-ynylchromen-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-hydroxy-2,2-dimethyl-6-prop-1-ynylchromen-4-yl)pyrrolidin-2-one
PubChem CID67921687
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name1-(3-hydroxy-2,2-dimethyl-6-prop-1-ynylchromen-4-yl)pyrrolidin-2-one
SMILESCC#Cc1ccc2c(c1)C(N1CCCC1=O)=C(O)C(C)(C)O2
InChIInChI=1S/C18H19NO3/c1-4-6-12-8-9-14-13(11-12)16(17(21)18(2,3)22-14)19-10-5-7-15(19)20/h8-9,11,21H,5,7,10H2,1-3H3
InChIKeyOCHRSKPRRQOOKS-UHFFFAOYSA-N
XLogP3.08
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(ethylaminomethyl)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromene-6-carbonitrile
CID 19386906
N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-N-hydroxyformamide
CID 19387208
methyl N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]carbamate
CID 19387110
N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 19387070
3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-1-ethyl-1-methylurea
CID 67784361
1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-nitrochromen-4-yl]pyrrolidin-2-one
CID 19387042
1-[3-[(methoxyamino)methyl]-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]pyrrolidin-2-one
CID 19387153
N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]methanesulfonamide
CID 19387292
methyl N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate
CID 19387169
1-[[2,2-dimethyl-6-nitro-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-3-ethylthiourea
CID 19387181
1-(3-hydroxy-2,2-dimethylpyrano[3,2-c]pyridin-4-yl)piperazin-2-one
CID 23162933
N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-N-methoxyformamide
CID 19387048

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2,2-dimethyl-6-prop-1-ynylchromen-4-yl)pyrrolidin-2-one?
The IUPAC name of 1-(3-hydroxy-2,2-dimethyl-6-prop-1-ynylchromen-4-yl)pyrrolidin-2-one (CID 67921687) is 1-(3-hydroxy-2,2-dimethyl-6-prop-1-ynylchromen-4-yl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3-hydroxy-2,2-dimethyl-6-prop-1-ynylchromen-4-yl)pyrrolidin-2-one?
The canonical SMILES for 1-(3-hydroxy-2,2-dimethyl-6-prop-1-ynylchromen-4-yl)pyrrolidin-2-one is CC#Cc1ccc2c(c1)C(N1CCCC1=O)=C(O)C(C)(C)O2.
What is the InChIKey of 1-(3-hydroxy-2,2-dimethyl-6-prop-1-ynylchromen-4-yl)pyrrolidin-2-one?
The InChIKey is OCHRSKPRRQOOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-4-6-12-8-9-14-13(11-12)16(17(21)18(2,3)22-14)19-10-5-7-15(19)20/h8-9,11,21H,5,7,10H2,1-3H3.
What are the key properties of 1-(3-hydroxy-2,2-dimethyl-6-prop-1-ynylchromen-4-yl)pyrrolidin-2-one?
1-(3-hydroxy-2,2-dimethyl-6-prop-1-ynylchromen-4-yl)pyrrolidin-2-one has a molecular weight of 297.35 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2,2-dimethyl-6-prop-1-ynylchromen-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 67921687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).