1-[2-methoxy-5-(2,3,4,5,6-pentafluorobenzoyl)phenyl]-1,3-diazinane-2,4-dione

C18H11F5N2O4 — CID 171521582

IUPAC1-[2-methoxy-5-(2,3,4,5,6-pentafluorobenzoyl)phenyl]-1,3-diazinane-2,4-dione
SMILESCOc1ccc(C(=O)c2c(F)c(F)c(F)c(F)c2F)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C18H11F5N2O4/c1-29-9-3-2-7(6-8(9)25-5-4-10(26)24-18(25)28)17(27)11-12(19)14(21)16(23)15(22)13(11)20/h2-3,6H,4-5H2,1H3,(H,24,26,28)
InChIKeyCNDHSBUXYSIZTI-UHFFFAOYSA-N
MW414.29 g/mol
LogP3.07
Rot. Bonds4

About 1-[2-methoxy-5-(2,3,4,5,6-pentafluorobenzoyl)phenyl]-1,3-diazinane-2,4-dione

1-[2-methoxy-5-(2,3,4,5,6-pentafluorobenzoyl)phenyl]-1,3-diazinane-2,4-dione (PubChem CID 171521582) has the molecular formula C18H11F5N2O4 and a molecular weight of 414.29 g/mol. Its IUPAC name is 1-[2-methoxy-5-(2,3,4,5,6-pentafluorobenzoyl)phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[2-methoxy-5-(2,3,4,5,6-pentafluorobenzoyl)phenyl]-1,3-diazinane-2,4-dione
PubChem CID171521582
Molecular FormulaC18H11F5N2O4
Molecular Weight414.29 g/mol
Exact Mass414.06
IUPAC Name1-[2-methoxy-5-(2,3,4,5,6-pentafluorobenzoyl)phenyl]-1,3-diazinane-2,4-dione
SMILESCOc1ccc(C(=O)c2c(F)c(F)c(F)c(F)c2F)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C18H11F5N2O4/c1-29-9-3-2-7(6-8(9)25-5-4-10(26)24-18(25)28)17(27)11-12(19)14(21)16(23)15(22)13(11)20/h2-3,6H,4-5H2,1H3,(H,24,26,28)
InChIKeyCNDHSBUXYSIZTI-UHFFFAOYSA-N
XLogP3.07
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-5-(2,3,4,5,6-pentafluorobenzoyl)phenyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[2-methoxy-5-(2,3,4,5,6-pentafluorobenzoyl)phenyl]-1,3-diazinane-2,4-dione (CID 171521582) is 1-[2-methoxy-5-(2,3,4,5,6-pentafluorobenzoyl)phenyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[2-methoxy-5-(2,3,4,5,6-pentafluorobenzoyl)phenyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[2-methoxy-5-(2,3,4,5,6-pentafluorobenzoyl)phenyl]-1,3-diazinane-2,4-dione is COc1ccc(C(=O)c2c(F)c(F)c(F)c(F)c2F)cc1N1CCC(=O)NC1=O.
What is the InChIKey of 1-[2-methoxy-5-(2,3,4,5,6-pentafluorobenzoyl)phenyl]-1,3-diazinane-2,4-dione?
The InChIKey is CNDHSBUXYSIZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F5N2O4/c1-29-9-3-2-7(6-8(9)25-5-4-10(26)24-18(25)28)17(27)11-12(19)14(21)16(23)15(22)13(11)20/h2-3,6H,4-5H2,1H3,(H,24,26,28).
What are the key properties of 1-[2-methoxy-5-(2,3,4,5,6-pentafluorobenzoyl)phenyl]-1,3-diazinane-2,4-dione?
1-[2-methoxy-5-(2,3,4,5,6-pentafluorobenzoyl)phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 414.29 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-(2,3,4,5,6-pentafluorobenzoyl)phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171521582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).