(2,4-dimethylphenoxy)methyl 2H-benzotriazole-5-carboxylate

C16H15N3O3 — CID 20705926

IUPAC(2,4-dimethylphenoxy)methyl 2H-benzotriazole-5-carboxylate
SMILESCc1ccc(OCOC(=O)c2ccc3n[nH]nc3c2)c(C)c1
InChIInChI=1S/C16H15N3O3/c1-10-3-6-15(11(2)7-10)21-9-22-16(20)12-4-5-13-14(8-12)18-19-17-13/h3-8H,9H2,1-2H3,(H,17,18,19)
InChIKeyUTVGFRFFULXVNI-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.77
Rot. Bonds4

About (2,4-dimethylphenoxy)methyl 2H-benzotriazole-5-carboxylate

(2,4-dimethylphenoxy)methyl 2H-benzotriazole-5-carboxylate (PubChem CID 20705926) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is (2,4-dimethylphenoxy)methyl 2H-benzotriazole-5-carboxylate.

Molecular Properties

Compound Name(2,4-dimethylphenoxy)methyl 2H-benzotriazole-5-carboxylate
PubChem CID20705926
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name(2,4-dimethylphenoxy)methyl 2H-benzotriazole-5-carboxylate
SMILESCc1ccc(OCOC(=O)c2ccc3n[nH]nc3c2)c(C)c1
InChIInChI=1S/C16H15N3O3/c1-10-3-6-15(11(2)7-10)21-9-22-16(20)12-4-5-13-14(8-12)18-19-17-13/h3-8H,9H2,1-2H3,(H,17,18,19)
InChIKeyUTVGFRFFULXVNI-UHFFFAOYSA-N
XLogP2.77
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-Methoxyphenyl 2,1,3-benzothiadiazole-5-carboxylate
CID 753016
4-Tert-butylphenyl 2,1,3-benzothiadiazole-5-carboxylate
CID 2874732
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 23705811
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoate
CID 23705901
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxobut-2-enoate
CID 44294928
Methyl 6-methoxy-1H-benzotriazole-5-carboxylate
CID 101015
Phenyl 2,1,3-benzothiadiazole-5-carboxylate
CID 798047
Benzotriazolyl coumarin
CID 88365553
2-(2H-benzotriazol-5-yl)-5-[2-[4-methoxy-3-(trifluoromethyl)phenyl]ethyl]-1,3,4-oxadiazole
CID 68664428
[10-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorodecyl] 2,2-dimethylbutanoate;[10-(2,2-dimethylbutanoyloxy)-3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorodecyl] 2H-benzotriazole-5-carboxylate
CID 157804482
Methyl 3-[2-(4-fluorophenoxy)ethoxy]benzotriazole-5-carboxylate
CID 7706201
Methyl 3-[(3-fluoro-4-methoxyphenyl)methoxy]benzotriazole-5-carboxylate
CID 7706226

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenoxy)methyl 2H-benzotriazole-5-carboxylate?
The IUPAC name of (2,4-dimethylphenoxy)methyl 2H-benzotriazole-5-carboxylate (CID 20705926) is (2,4-dimethylphenoxy)methyl 2H-benzotriazole-5-carboxylate.
What is the SMILES notation for (2,4-dimethylphenoxy)methyl 2H-benzotriazole-5-carboxylate?
The canonical SMILES for (2,4-dimethylphenoxy)methyl 2H-benzotriazole-5-carboxylate is Cc1ccc(OCOC(=O)c2ccc3n[nH]nc3c2)c(C)c1.
What is the InChIKey of (2,4-dimethylphenoxy)methyl 2H-benzotriazole-5-carboxylate?
The InChIKey is UTVGFRFFULXVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-10-3-6-15(11(2)7-10)21-9-22-16(20)12-4-5-13-14(8-12)18-19-17-13/h3-8H,9H2,1-2H3,(H,17,18,19).
What are the key properties of (2,4-dimethylphenoxy)methyl 2H-benzotriazole-5-carboxylate?
(2,4-dimethylphenoxy)methyl 2H-benzotriazole-5-carboxylate has a molecular weight of 297.31 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenoxy)methyl 2H-benzotriazole-5-carboxylate is sourced from PubChem (CID 20705926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).