7-[5-(3-propan-2-ylimidazolidin-1-yl)pentoxy]-8-propyl-4-(trifluoromethyl)chromen-2-one

C24H33F3N2O3 — CID 87480962

IUPAC7-[5-(3-propan-2-ylimidazolidin-1-yl)pentoxy]-8-propyl-4-(trifluoromethyl)chromen-2-one
SMILESCCCc1c(OCCCCCN2CCN(C(C)C)C2)ccc2c(C(F)(F)F)cc(=O)oc12
InChIInChI=1S/C24H33F3N2O3/c1-4-8-19-21(10-9-18-20(24(25,26)27)15-22(30)32-23(18)19)31-14-7-5-6-11-28-12-13-29(16-28)17(2)3/h9-10,15,17H,4-8,11-14,16H2,1-3H3
InChIKeyAXMZVVMLVCQGHB-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.30
Rot. Bonds10

About 7-[5-(3-propan-2-ylimidazolidin-1-yl)pentoxy]-8-propyl-4-(trifluoromethyl)chromen-2-one

7-[5-(3-propan-2-ylimidazolidin-1-yl)pentoxy]-8-propyl-4-(trifluoromethyl)chromen-2-one (PubChem CID 87480962) has the molecular formula C24H33F3N2O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 7-[5-(3-propan-2-ylimidazolidin-1-yl)pentoxy]-8-propyl-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name7-[5-(3-propan-2-ylimidazolidin-1-yl)pentoxy]-8-propyl-4-(trifluoromethyl)chromen-2-one
PubChem CID87480962
Molecular FormulaC24H33F3N2O3
Molecular Weight454.53 g/mol
Exact Mass454.24
IUPAC Name7-[5-(3-propan-2-ylimidazolidin-1-yl)pentoxy]-8-propyl-4-(trifluoromethyl)chromen-2-one
SMILESCCCc1c(OCCCCCN2CCN(C(C)C)C2)ccc2c(C(F)(F)F)cc(=O)oc12
InChIInChI=1S/C24H33F3N2O3/c1-4-8-19-21(10-9-18-20(24(25,26)27)15-22(30)32-23(18)19)31-14-7-5-6-11-28-12-13-29(16-28)17(2)3/h9-10,15,17H,4-8,11-14,16H2,1-3H3
InChIKeyAXMZVVMLVCQGHB-UHFFFAOYSA-N
XLogP5.30
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(3-propan-2-ylimidazolidin-1-yl)pentoxy]-8-propyl-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 7-[5-(3-propan-2-ylimidazolidin-1-yl)pentoxy]-8-propyl-4-(trifluoromethyl)chromen-2-one (CID 87480962) is 7-[5-(3-propan-2-ylimidazolidin-1-yl)pentoxy]-8-propyl-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 7-[5-(3-propan-2-ylimidazolidin-1-yl)pentoxy]-8-propyl-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 7-[5-(3-propan-2-ylimidazolidin-1-yl)pentoxy]-8-propyl-4-(trifluoromethyl)chromen-2-one is CCCc1c(OCCCCCN2CCN(C(C)C)C2)ccc2c(C(F)(F)F)cc(=O)oc12.
What is the InChIKey of 7-[5-(3-propan-2-ylimidazolidin-1-yl)pentoxy]-8-propyl-4-(trifluoromethyl)chromen-2-one?
The InChIKey is AXMZVVMLVCQGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N2O3/c1-4-8-19-21(10-9-18-20(24(25,26)27)15-22(30)32-23(18)19)31-14-7-5-6-11-28-12-13-29(16-28)17(2)3/h9-10,15,17H,4-8,11-14,16H2,1-3H3.
What are the key properties of 7-[5-(3-propan-2-ylimidazolidin-1-yl)pentoxy]-8-propyl-4-(trifluoromethyl)chromen-2-one?
7-[5-(3-propan-2-ylimidazolidin-1-yl)pentoxy]-8-propyl-4-(trifluoromethyl)chromen-2-one has a molecular weight of 454.53 g/mol, XLogP of 5.30, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(3-propan-2-ylimidazolidin-1-yl)pentoxy]-8-propyl-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 87480962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).