3-[1-(3-hydroxy-3-methylbutoxy)propan-2-yl]-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile

C24H34N2O4 — CID 167469479

IUPAC3-[1-(3-hydroxy-3-methylbutoxy)propan-2-yl]-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile
SMILESCC(COCCC(C)(C)O)C1C(N2CCCC2=O)c2cc(C#N)ccc2OC1(C)C
InChIInChI=1S/C24H34N2O4/c1-16(15-29-12-10-23(2,3)28)21-22(26-11-6-7-20(26)27)18-13-17(14-25)8-9-19(18)30-24(21,4)5/h8-9,13,16,21-22,28H,6-7,10-12,15H2,1-5H3
InChIKeyWKEOUUPAGVUFDN-UHFFFAOYSA-N
MW414.55 g/mol
LogP3.82
Rot. Bonds7

About 3-[1-(3-hydroxy-3-methylbutoxy)propan-2-yl]-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile

3-[1-(3-hydroxy-3-methylbutoxy)propan-2-yl]-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile (PubChem CID 167469479) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is 3-[1-(3-hydroxy-3-methylbutoxy)propan-2-yl]-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name3-[1-(3-hydroxy-3-methylbutoxy)propan-2-yl]-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile
PubChem CID167469479
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC Name3-[1-(3-hydroxy-3-methylbutoxy)propan-2-yl]-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile
SMILESCC(COCCC(C)(C)O)C1C(N2CCCC2=O)c2cc(C#N)ccc2OC1(C)C
InChIInChI=1S/C24H34N2O4/c1-16(15-29-12-10-23(2,3)28)21-22(26-11-6-7-20(26)27)18-13-17(14-25)8-9-19(18)30-24(21,4)5/h8-9,13,16,21-22,28H,6-7,10-12,15H2,1-5H3
InChIKeyWKEOUUPAGVUFDN-UHFFFAOYSA-N
XLogP3.82
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-hydroxy-3-methylbutoxy)propan-2-yl]-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of 3-[1-(3-hydroxy-3-methylbutoxy)propan-2-yl]-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile (CID 167469479) is 3-[1-(3-hydroxy-3-methylbutoxy)propan-2-yl]-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for 3-[1-(3-hydroxy-3-methylbutoxy)propan-2-yl]-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for 3-[1-(3-hydroxy-3-methylbutoxy)propan-2-yl]-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile is CC(COCCC(C)(C)O)C1C(N2CCCC2=O)c2cc(C#N)ccc2OC1(C)C.
What is the InChIKey of 3-[1-(3-hydroxy-3-methylbutoxy)propan-2-yl]-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is WKEOUUPAGVUFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O4/c1-16(15-29-12-10-23(2,3)28)21-22(26-11-6-7-20(26)27)18-13-17(14-25)8-9-19(18)30-24(21,4)5/h8-9,13,16,21-22,28H,6-7,10-12,15H2,1-5H3.
What are the key properties of 3-[1-(3-hydroxy-3-methylbutoxy)propan-2-yl]-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile?
3-[1-(3-hydroxy-3-methylbutoxy)propan-2-yl]-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 414.55 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-hydroxy-3-methylbutoxy)propan-2-yl]-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 167469479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).