1-[2-(2,2-dimethyl-5-pentylchromen-7-yl)oxyethyl]pyrrolidine;oxalic acid

C24H35NO6 — CID 21152127

IUPAC1-[2-(2,2-dimethyl-5-pentylchromen-7-yl)oxyethyl]pyrrolidine;oxalic acid
SMILESCCCCCc1cc(OCCN2CCCC2)cc2c1C=CC(C)(C)O2.O=C(O)C(=O)O
InChIInChI=1S/C22H33NO2.C2H2O4/c1-4-5-6-9-18-16-19(24-15-14-23-12-7-8-13-23)17-21-20(18)10-11-22(2,3)25-21;3-1(4)2(5)6/h10-11,16-17H,4-9,12-15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyXQIBEGBDXLQKHB-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.23
Rot. Bonds8

About 1-[2-(2,2-dimethyl-5-pentylchromen-7-yl)oxyethyl]pyrrolidine;oxalic acid

1-[2-(2,2-dimethyl-5-pentylchromen-7-yl)oxyethyl]pyrrolidine;oxalic acid (PubChem CID 21152127) has the molecular formula C24H35NO6 and a molecular weight of 433.55 g/mol. Its IUPAC name is 1-[2-(2,2-dimethyl-5-pentylchromen-7-yl)oxyethyl]pyrrolidine;oxalic acid.

Molecular Properties

Compound Name1-[2-(2,2-dimethyl-5-pentylchromen-7-yl)oxyethyl]pyrrolidine;oxalic acid
PubChem CID21152127
Molecular FormulaC24H35NO6
Molecular Weight433.55 g/mol
Exact Mass433.25
IUPAC Name1-[2-(2,2-dimethyl-5-pentylchromen-7-yl)oxyethyl]pyrrolidine;oxalic acid
SMILESCCCCCc1cc(OCCN2CCCC2)cc2c1C=CC(C)(C)O2.O=C(O)C(=O)O
InChIInChI=1S/C22H33NO2.C2H2O4/c1-4-5-6-9-18-16-19(24-15-14-23-12-7-8-13-23)17-21-20(18)10-11-22(2,3)25-21;3-1(4)2(5)6/h10-11,16-17H,4-9,12-15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyXQIBEGBDXLQKHB-UHFFFAOYSA-N
XLogP4.23
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-dimethyl-5-pentylchromen-7-yl)oxyethyl]pyrrolidine;oxalic acid?
The IUPAC name of 1-[2-(2,2-dimethyl-5-pentylchromen-7-yl)oxyethyl]pyrrolidine;oxalic acid (CID 21152127) is 1-[2-(2,2-dimethyl-5-pentylchromen-7-yl)oxyethyl]pyrrolidine;oxalic acid.
What is the SMILES notation for 1-[2-(2,2-dimethyl-5-pentylchromen-7-yl)oxyethyl]pyrrolidine;oxalic acid?
The canonical SMILES for 1-[2-(2,2-dimethyl-5-pentylchromen-7-yl)oxyethyl]pyrrolidine;oxalic acid is CCCCCc1cc(OCCN2CCCC2)cc2c1C=CC(C)(C)O2.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-(2,2-dimethyl-5-pentylchromen-7-yl)oxyethyl]pyrrolidine;oxalic acid?
The InChIKey is XQIBEGBDXLQKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO2.C2H2O4/c1-4-5-6-9-18-16-19(24-15-14-23-12-7-8-13-23)17-21-20(18)10-11-22(2,3)25-21;3-1(4)2(5)6/h10-11,16-17H,4-9,12-15H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-(2,2-dimethyl-5-pentylchromen-7-yl)oxyethyl]pyrrolidine;oxalic acid?
1-[2-(2,2-dimethyl-5-pentylchromen-7-yl)oxyethyl]pyrrolidine;oxalic acid has a molecular weight of 433.55 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-dimethyl-5-pentylchromen-7-yl)oxyethyl]pyrrolidine;oxalic acid is sourced from PubChem (CID 21152127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).