ethyl (E)-3-[4-[[4-(4-fluoro-2-methylphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoate

C28H25FN4O3 — CID 163213652

IUPACethyl (E)-3-[4-[[4-(4-fluoro-2-methylphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(Nc2nc(-c3ccc(OC)cc3)nc(-c3ccc(F)cc3C)n2)cc1
InChIInChI=1S/C28H25FN4O3/c1-4-36-25(34)16-7-19-5-11-22(12-6-19)30-28-32-26(20-8-13-23(35-3)14-9-20)31-27(33-28)24-15-10-21(29)17-18(24)2/h5-17H,4H2,1-3H3,(H,30,31,32,33)/b16-7+
InChIKeyDRCBBEBNNRLPEM-FRKPEAEDSA-N
MW484.53 g/mol
LogP5.98
Rot. Bonds8

About ethyl (E)-3-[4-[[4-(4-fluoro-2-methylphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[4-(4-fluoro-2-methylphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoate (PubChem CID 163213652) has the molecular formula C28H25FN4O3 and a molecular weight of 484.53 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[4-(4-fluoro-2-methylphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[4-(4-fluoro-2-methylphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoate
PubChem CID163213652
Molecular FormulaC28H25FN4O3
Molecular Weight484.53 g/mol
Exact Mass484.19
IUPAC Nameethyl (E)-3-[4-[[4-(4-fluoro-2-methylphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(Nc2nc(-c3ccc(OC)cc3)nc(-c3ccc(F)cc3C)n2)cc1
InChIInChI=1S/C28H25FN4O3/c1-4-36-25(34)16-7-19-5-11-22(12-6-19)30-28-32-26(20-8-13-23(35-3)14-9-20)31-27(33-28)24-15-10-21(29)17-18(24)2/h5-17H,4H2,1-3H3,(H,30,31,32,33)/b16-7+
InChIKeyDRCBBEBNNRLPEM-FRKPEAEDSA-N
XLogP5.98
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.53
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[4-(4-fluoro-2-methylphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[4-(4-fluoro-2-methylphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoate (CID 163213652) is ethyl (E)-3-[4-[[4-(4-fluoro-2-methylphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[4-(4-fluoro-2-methylphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[4-(4-fluoro-2-methylphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(Nc2nc(-c3ccc(OC)cc3)nc(-c3ccc(F)cc3C)n2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[4-(4-fluoro-2-methylphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoate?
The InChIKey is DRCBBEBNNRLPEM-FRKPEAEDSA-N. The full InChI is InChI=1S/C28H25FN4O3/c1-4-36-25(34)16-7-19-5-11-22(12-6-19)30-28-32-26(20-8-13-23(35-3)14-9-20)31-27(33-28)24-15-10-21(29)17-18(24)2/h5-17H,4H2,1-3H3,(H,30,31,32,33)/b16-7+.
What are the key properties of ethyl (E)-3-[4-[[4-(4-fluoro-2-methylphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[4-(4-fluoro-2-methylphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoate has a molecular weight of 484.53 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[4-(4-fluoro-2-methylphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 163213652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).