5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-methyl-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]imidazolidine-2,4-dione

C32H33F3N2O7 — CID 87480937

IUPAC5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-methyl-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]imidazolidine-2,4-dione
SMILESCCCc1c(OCCCCCN2C(=O)NC(C)(C3=COC=C(C4=CC=CCC4)O3)C2=O)ccc2c(C(F)(F)F)cc(=O)oc12
InChIInChI=1S/C32H33F3N2O7/c1-3-10-22-24(14-13-21-23(32(33,34)35)17-27(38)44-28(21)22)42-16-9-5-8-15-37-29(39)31(2,36-30(37)40)26-19-41-18-25(43-26)20-11-6-4-7-12-20/h4,6,11,13-14,17-19H,3,5,7-10,12,15-16H2,1-2H3,(H,36,40)
InChIKeyBBHSQSQOECZNRQ-UHFFFAOYSA-N
MW614.62 g/mol
LogP6.63
Rot. Bonds11

About 5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-methyl-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]imidazolidine-2,4-dione

5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-methyl-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]imidazolidine-2,4-dione (PubChem CID 87480937) has the molecular formula C32H33F3N2O7 and a molecular weight of 614.62 g/mol. Its IUPAC name is 5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-methyl-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-methyl-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]imidazolidine-2,4-dione
PubChem CID87480937
Molecular FormulaC32H33F3N2O7
Molecular Weight614.62 g/mol
Exact Mass614.22
IUPAC Name5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-methyl-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]imidazolidine-2,4-dione
SMILESCCCc1c(OCCCCCN2C(=O)NC(C)(C3=COC=C(C4=CC=CCC4)O3)C2=O)ccc2c(C(F)(F)F)cc(=O)oc12
InChIInChI=1S/C32H33F3N2O7/c1-3-10-22-24(14-13-21-23(32(33,34)35)17-27(38)44-28(21)22)42-16-9-5-8-15-37-29(39)31(2,36-30(37)40)26-19-41-18-25(43-26)20-11-6-4-7-12-20/h4,6,11,13-14,17-19H,3,5,7-10,12,15-16H2,1-2H3,(H,36,40)
InChIKeyBBHSQSQOECZNRQ-UHFFFAOYSA-N
XLogP6.63
TPSA107.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.62
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-methyl-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]imidazolidine-2,4-dione?
The IUPAC name of 5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-methyl-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]imidazolidine-2,4-dione (CID 87480937) is 5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-methyl-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-methyl-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-methyl-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]imidazolidine-2,4-dione is CCCc1c(OCCCCCN2C(=O)NC(C)(C3=COC=C(C4=CC=CCC4)O3)C2=O)ccc2c(C(F)(F)F)cc(=O)oc12.
What is the InChIKey of 5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-methyl-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]imidazolidine-2,4-dione?
The InChIKey is BBHSQSQOECZNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N2O7/c1-3-10-22-24(14-13-21-23(32(33,34)35)17-27(38)44-28(21)22)42-16-9-5-8-15-37-29(39)31(2,36-30(37)40)26-19-41-18-25(43-26)20-11-6-4-7-12-20/h4,6,11,13-14,17-19H,3,5,7-10,12,15-16H2,1-2H3,(H,36,40).
What are the key properties of 5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-methyl-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]imidazolidine-2,4-dione?
5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-methyl-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]imidazolidine-2,4-dione has a molecular weight of 614.62 g/mol, XLogP of 6.63, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-methyl-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]imidazolidine-2,4-dione is sourced from PubChem (CID 87480937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).