ethyl 3-(2-hydroxyethoxy)-2-methyl-4-(1,3,5-triazin-2-yl)benzoate

C15H17N3O4 — CID 175605111

IUPACethyl 3-(2-hydroxyethoxy)-2-methyl-4-(1,3,5-triazin-2-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2ncncn2)c(OCCO)c1C
InChIInChI=1S/C15H17N3O4/c1-3-21-15(20)11-4-5-12(14-17-8-16-9-18-14)13(10(11)2)22-7-6-19/h4-5,8-9,19H,3,6-7H2,1-2H3
InChIKeyKQRWXHNPKJSBDS-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.39
Rot. Bonds6

About ethyl 3-(2-hydroxyethoxy)-2-methyl-4-(1,3,5-triazin-2-yl)benzoate

ethyl 3-(2-hydroxyethoxy)-2-methyl-4-(1,3,5-triazin-2-yl)benzoate (PubChem CID 175605111) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is ethyl 3-(2-hydroxyethoxy)-2-methyl-4-(1,3,5-triazin-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-(2-hydroxyethoxy)-2-methyl-4-(1,3,5-triazin-2-yl)benzoate
PubChem CID175605111
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Nameethyl 3-(2-hydroxyethoxy)-2-methyl-4-(1,3,5-triazin-2-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2ncncn2)c(OCCO)c1C
InChIInChI=1S/C15H17N3O4/c1-3-21-15(20)11-4-5-12(14-17-8-16-9-18-14)13(10(11)2)22-7-6-19/h4-5,8-9,19H,3,6-7H2,1-2H3
InChIKeyKQRWXHNPKJSBDS-UHFFFAOYSA-N
XLogP1.39
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 ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1,3,5-triazine-2-carboxylate
CID 23260906
ethyl 3,4-dimethoxy-2-methylbenzoate
CID 23043983
ethyl 4-bromo-3-(bromomethoxy)-2-methylbenzoate
CID 142786278
2-[6-[4,6-bis[4-butoxy-2-(2-hydroxyethoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-butoxy-2-methylphenoxy]ethanol
CID 171784743
diethyl pyrimidine-4,5-dicarboxylate
CID 13000769
ethyl 2-(6-ethoxycarbonyl-2,3-dimethylphenyl)-3,4-dimethylbenzoate
CID 12546776
ethyl 4-phenylpyrimidine-5-carboxylate;4-phenylpyrimidine-5-carboxylic acid
CID 159272594
ethane;ethyl 4-bromo-3-methoxy-2-methylbenzoate
CID 144722957
ethyl 5-(2-hydroxyethoxy)-2-iodobenzoate
CID 3737455
ethyl 2,4-dibromo-3-(2-methoxyethoxy)benzoate
CID 14851212
diethyl 3,4-dimethylbenzene-1,2-dicarboxylate
CID 66647906
ethyl 2-(2-hydroxyethoxy)-6-methylbenzoate
CID 10585223

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-hydroxyethoxy)-2-methyl-4-(1,3,5-triazin-2-yl)benzoate?
The IUPAC name of ethyl 3-(2-hydroxyethoxy)-2-methyl-4-(1,3,5-triazin-2-yl)benzoate (CID 175605111) is ethyl 3-(2-hydroxyethoxy)-2-methyl-4-(1,3,5-triazin-2-yl)benzoate.
What is the SMILES notation for ethyl 3-(2-hydroxyethoxy)-2-methyl-4-(1,3,5-triazin-2-yl)benzoate?
The canonical SMILES for ethyl 3-(2-hydroxyethoxy)-2-methyl-4-(1,3,5-triazin-2-yl)benzoate is CCOC(=O)c1ccc(-c2ncncn2)c(OCCO)c1C.
What is the InChIKey of ethyl 3-(2-hydroxyethoxy)-2-methyl-4-(1,3,5-triazin-2-yl)benzoate?
The InChIKey is KQRWXHNPKJSBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-3-21-15(20)11-4-5-12(14-17-8-16-9-18-14)13(10(11)2)22-7-6-19/h4-5,8-9,19H,3,6-7H2,1-2H3.
What are the key properties of ethyl 3-(2-hydroxyethoxy)-2-methyl-4-(1,3,5-triazin-2-yl)benzoate?
ethyl 3-(2-hydroxyethoxy)-2-methyl-4-(1,3,5-triazin-2-yl)benzoate has a molecular weight of 303.32 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-hydroxyethoxy)-2-methyl-4-(1,3,5-triazin-2-yl)benzoate is sourced from PubChem (CID 175605111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).