ethyl 3-[5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-6-oxo-1,3,5-triazin-2-yl]prop-2-enoate

C24H24Cl2N4O4 — CID 67994490

IUPACethyl 3-[5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-6-oxo-1,3,5-triazin-2-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1nc(Nc2ccc(OC(C)C)c(Cl)c2)n(Cc2ccc(Cl)cc2)c(=O)n1
InChIInChI=1S/C24H24Cl2N4O4/c1-4-33-22(31)12-11-21-28-23(27-18-9-10-20(19(26)13-18)34-15(2)3)30(24(32)29-21)14-16-5-7-17(25)8-6-16/h5-13,15H,4,14H2,1-3H3,(H,27,28,29,32)
InChIKeyCJJFXTLKNUXXEP-UHFFFAOYSA-N
MW503.39 g/mol
LogP5.10
Rot. Bonds9

About ethyl 3-[5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-6-oxo-1,3,5-triazin-2-yl]prop-2-enoate

ethyl 3-[5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-6-oxo-1,3,5-triazin-2-yl]prop-2-enoate (PubChem CID 67994490) has the molecular formula C24H24Cl2N4O4 and a molecular weight of 503.39 g/mol. Its IUPAC name is ethyl 3-[5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-6-oxo-1,3,5-triazin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-6-oxo-1,3,5-triazin-2-yl]prop-2-enoate
PubChem CID67994490
Molecular FormulaC24H24Cl2N4O4
Molecular Weight503.39 g/mol
Exact Mass502.12
IUPAC Nameethyl 3-[5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-6-oxo-1,3,5-triazin-2-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1nc(Nc2ccc(OC(C)C)c(Cl)c2)n(Cc2ccc(Cl)cc2)c(=O)n1
InChIInChI=1S/C24H24Cl2N4O4/c1-4-33-22(31)12-11-21-28-23(27-18-9-10-20(19(26)13-18)34-15(2)3)30(24(32)29-21)14-16-5-7-17(25)8-6-16/h5-13,15H,4,14H2,1-3H3,(H,27,28,29,32)
InChIKeyCJJFXTLKNUXXEP-UHFFFAOYSA-N
XLogP5.10
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.39
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-6-oxo-1,3,5-triazin-2-yl]propanoic acid
CID 67994680
3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
CID 58578545
1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1,3,5-triazine-2,4-dione
CID 130267669
ethyl 2-[2-chloro-4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]phenoxy]acetate
CID 58578645
5-[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid
CID 130278616
ethyl 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate
CID 86689111
methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
CID 58578468
4-[[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]benzoic acid
CID 58578446
methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetate
CID 58578402
methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
CID 58578472
3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
CID 58578840
1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3,5-triazine-2,4-dione
CID 86689088

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-6-oxo-1,3,5-triazin-2-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-6-oxo-1,3,5-triazin-2-yl]prop-2-enoate (CID 67994490) is ethyl 3-[5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-6-oxo-1,3,5-triazin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-6-oxo-1,3,5-triazin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-6-oxo-1,3,5-triazin-2-yl]prop-2-enoate is CCOC(=O)C=Cc1nc(Nc2ccc(OC(C)C)c(Cl)c2)n(Cc2ccc(Cl)cc2)c(=O)n1.
What is the InChIKey of ethyl 3-[5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-6-oxo-1,3,5-triazin-2-yl]prop-2-enoate?
The InChIKey is CJJFXTLKNUXXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N4O4/c1-4-33-22(31)12-11-21-28-23(27-18-9-10-20(19(26)13-18)34-15(2)3)30(24(32)29-21)14-16-5-7-17(25)8-6-16/h5-13,15H,4,14H2,1-3H3,(H,27,28,29,32).
What are the key properties of ethyl 3-[5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-6-oxo-1,3,5-triazin-2-yl]prop-2-enoate?
ethyl 3-[5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-6-oxo-1,3,5-triazin-2-yl]prop-2-enoate has a molecular weight of 503.39 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-6-oxo-1,3,5-triazin-2-yl]prop-2-enoate is sourced from PubChem (CID 67994490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).