ethyl 3-[3-hydroxy-4-(1,3,5-triazin-2-yl)phenoxy]butanoate

C15H17N3O4 — CID 174393547

IUPACethyl 3-[3-hydroxy-4-(1,3,5-triazin-2-yl)phenoxy]butanoate
SMILESCCOC(=O)CC(C)Oc1ccc(-c2ncncn2)c(O)c1
InChIInChI=1S/C15H17N3O4/c1-3-21-14(20)6-10(2)22-11-4-5-12(13(19)7-11)15-17-8-16-9-18-15/h4-5,7-10,19H,3,6H2,1-2H3
InChIKeyRMOUCBPFTNAJHU-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.96
Rot. Bonds6

About ethyl 3-[3-hydroxy-4-(1,3,5-triazin-2-yl)phenoxy]butanoate

ethyl 3-[3-hydroxy-4-(1,3,5-triazin-2-yl)phenoxy]butanoate (PubChem CID 174393547) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is ethyl 3-[3-hydroxy-4-(1,3,5-triazin-2-yl)phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 3-[3-hydroxy-4-(1,3,5-triazin-2-yl)phenoxy]butanoate
PubChem CID174393547
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Nameethyl 3-[3-hydroxy-4-(1,3,5-triazin-2-yl)phenoxy]butanoate
SMILESCCOC(=O)CC(C)Oc1ccc(-c2ncncn2)c(O)c1
InChIInChI=1S/C15H17N3O4/c1-3-21-14(20)6-10(2)22-11-4-5-12(13(19)7-11)15-17-8-16-9-18-15/h4-5,7-10,19H,3,6H2,1-2H3
InChIKeyRMOUCBPFTNAJHU-UHFFFAOYSA-N
XLogP1.96
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[3-hydroxy-4-(1,3,5-triazin-2-yl)phenoxy]butanoate
CID 175234484
ethyl (3S)-3-[4-[4-[4-[(2S)-4-ethoxy-4-oxobutan-2-yl]oxyphenyl]phenyl]phenoxy]butanoate
CID 67763826
5-methoxy-2-(1,3,5-triazin-2-yl)phenol
CID 142648649
ethyl 3-[4-[4-(methylideneamino)benzoyl]phenoxy]butanoate
CID 144556802
methyl 3-(4-ethoxyphenoxy)butanoate
CID 43535934
ethyl 2-(2-hydroxy-5-propan-2-yloxyphenyl)acetate
CID 82553048
ethyl 2-[4-[4,6-bis[4-(1-ethoxy-1-oxopropan-2-yl)oxynaphthalen-1-yl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
CID 135553630
ethyl 2-[4-[4-(2,4-dihydroxyphenyl)-6-[4-(1-ethoxy-1-oxooctan-2-yl)oxy-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]octanoate
CID 135772676
ethyl 1,3,5-triazine-2-carboxylate
CID 23260906
ethyl 3-(4-hydroxy-3-prop-2-enoxyphenyl)butanoate
CID 174368317
methane;2-methoxyethyl 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
CID 158424469
2-[4,6-bis[2-hydroxy-4-(2-methylbutoxy)phenyl]-1,3,5-triazin-2-yl]-5-(2-methylbutoxy)phenol
CID 135611720

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-hydroxy-4-(1,3,5-triazin-2-yl)phenoxy]butanoate?
The IUPAC name of ethyl 3-[3-hydroxy-4-(1,3,5-triazin-2-yl)phenoxy]butanoate (CID 174393547) is ethyl 3-[3-hydroxy-4-(1,3,5-triazin-2-yl)phenoxy]butanoate.
What is the SMILES notation for ethyl 3-[3-hydroxy-4-(1,3,5-triazin-2-yl)phenoxy]butanoate?
The canonical SMILES for ethyl 3-[3-hydroxy-4-(1,3,5-triazin-2-yl)phenoxy]butanoate is CCOC(=O)CC(C)Oc1ccc(-c2ncncn2)c(O)c1.
What is the InChIKey of ethyl 3-[3-hydroxy-4-(1,3,5-triazin-2-yl)phenoxy]butanoate?
The InChIKey is RMOUCBPFTNAJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-3-21-14(20)6-10(2)22-11-4-5-12(13(19)7-11)15-17-8-16-9-18-15/h4-5,7-10,19H,3,6H2,1-2H3.
What are the key properties of ethyl 3-[3-hydroxy-4-(1,3,5-triazin-2-yl)phenoxy]butanoate?
ethyl 3-[3-hydroxy-4-(1,3,5-triazin-2-yl)phenoxy]butanoate has a molecular weight of 303.32 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-hydroxy-4-(1,3,5-triazin-2-yl)phenoxy]butanoate is sourced from PubChem (CID 174393547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).