6-(3-chloro-4-phenoxyanilino)-1-[(4-chlorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione

C25H22Cl2N4O3 — CID 58578574

IUPAC6-(3-chloro-4-phenoxyanilino)-1-[(4-chlorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione
SMILESCC(C)n1c(=O)nc(Nc2ccc(Oc3ccccc3)c(Cl)c2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C25H22Cl2N4O3/c1-16(2)31-24(32)29-23(30(25(31)33)15-17-8-10-18(26)11-9-17)28-19-12-13-22(21(27)14-19)34-20-6-4-3-5-7-20/h3-14,16H,15H2,1-2H3,(H,28,29,32)
InChIKeyNFSZOFAKVQXYIY-UHFFFAOYSA-N
MW497.38 g/mol
LogP5.88
Rot. Bonds7

About 6-(3-chloro-4-phenoxyanilino)-1-[(4-chlorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione

6-(3-chloro-4-phenoxyanilino)-1-[(4-chlorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione (PubChem CID 58578574) has the molecular formula C25H22Cl2N4O3 and a molecular weight of 497.38 g/mol. Its IUPAC name is 6-(3-chloro-4-phenoxyanilino)-1-[(4-chlorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name6-(3-chloro-4-phenoxyanilino)-1-[(4-chlorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione
PubChem CID58578574
Molecular FormulaC25H22Cl2N4O3
Molecular Weight497.38 g/mol
Exact Mass496.11
IUPAC Name6-(3-chloro-4-phenoxyanilino)-1-[(4-chlorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione
SMILESCC(C)n1c(=O)nc(Nc2ccc(Oc3ccccc3)c(Cl)c2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C25H22Cl2N4O3/c1-16(2)31-24(32)29-23(30(25(31)33)15-17-8-10-18(26)11-9-17)28-19-12-13-22(21(27)14-19)34-20-6-4-3-5-7-20/h3-14,16H,15H2,1-2H3,(H,28,29,32)
InChIKeyNFSZOFAKVQXYIY-UHFFFAOYSA-N
XLogP5.88
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.38
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-phenoxyanilino)-1-[(4-chlorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
The IUPAC name of 6-(3-chloro-4-phenoxyanilino)-1-[(4-chlorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione (CID 58578574) is 6-(3-chloro-4-phenoxyanilino)-1-[(4-chlorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 6-(3-chloro-4-phenoxyanilino)-1-[(4-chlorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
The canonical SMILES for 6-(3-chloro-4-phenoxyanilino)-1-[(4-chlorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione is CC(C)n1c(=O)nc(Nc2ccc(Oc3ccccc3)c(Cl)c2)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 6-(3-chloro-4-phenoxyanilino)-1-[(4-chlorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
The InChIKey is NFSZOFAKVQXYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4O3/c1-16(2)31-24(32)29-23(30(25(31)33)15-17-8-10-18(26)11-9-17)28-19-12-13-22(21(27)14-19)34-20-6-4-3-5-7-20/h3-14,16H,15H2,1-2H3,(H,28,29,32).
What are the key properties of 6-(3-chloro-4-phenoxyanilino)-1-[(4-chlorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
6-(3-chloro-4-phenoxyanilino)-1-[(4-chlorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione has a molecular weight of 497.38 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-phenoxyanilino)-1-[(4-chlorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 58578574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).