methyl 3-[2-(5-chlorobenzotriazol-1-yl)phenyl]propanoate

C16H14ClN3O2 — CID 70184070

IUPACmethyl 3-[2-(5-chlorobenzotriazol-1-yl)phenyl]propanoate
SMILESCOC(=O)CCc1ccccc1-n1nnc2cc(Cl)ccc21
InChIInChI=1S/C16H14ClN3O2/c1-22-16(21)9-6-11-4-2-3-5-14(11)20-15-8-7-12(17)10-13(15)18-19-20/h2-5,7-8,10H,6,9H2,1H3
InChIKeyKDCHVDCPLPVNRT-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.18
Rot. Bonds4

About methyl 3-[2-(5-chlorobenzotriazol-1-yl)phenyl]propanoate

methyl 3-[2-(5-chlorobenzotriazol-1-yl)phenyl]propanoate (PubChem CID 70184070) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is methyl 3-[2-(5-chlorobenzotriazol-1-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(5-chlorobenzotriazol-1-yl)phenyl]propanoate
PubChem CID70184070
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC Namemethyl 3-[2-(5-chlorobenzotriazol-1-yl)phenyl]propanoate
SMILESCOC(=O)CCc1ccccc1-n1nnc2cc(Cl)ccc21
InChIInChI=1S/C16H14ClN3O2/c1-22-16(21)9-6-11-4-2-3-5-14(11)20-15-8-7-12(17)10-13(15)18-19-20/h2-5,7-8,10H,6,9H2,1H3
InChIKeyKDCHVDCPLPVNRT-UHFFFAOYSA-N
XLogP3.18
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(5-chlorobenzotriazol-1-yl)phenyl]propanoate?
The IUPAC name of methyl 3-[2-(5-chlorobenzotriazol-1-yl)phenyl]propanoate (CID 70184070) is methyl 3-[2-(5-chlorobenzotriazol-1-yl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-(5-chlorobenzotriazol-1-yl)phenyl]propanoate?
The canonical SMILES for methyl 3-[2-(5-chlorobenzotriazol-1-yl)phenyl]propanoate is COC(=O)CCc1ccccc1-n1nnc2cc(Cl)ccc21.
What is the InChIKey of methyl 3-[2-(5-chlorobenzotriazol-1-yl)phenyl]propanoate?
The InChIKey is KDCHVDCPLPVNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2/c1-22-16(21)9-6-11-4-2-3-5-14(11)20-15-8-7-12(17)10-13(15)18-19-20/h2-5,7-8,10H,6,9H2,1H3.
What are the key properties of methyl 3-[2-(5-chlorobenzotriazol-1-yl)phenyl]propanoate?
methyl 3-[2-(5-chlorobenzotriazol-1-yl)phenyl]propanoate has a molecular weight of 315.76 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(5-chlorobenzotriazol-1-yl)phenyl]propanoate is sourced from PubChem (CID 70184070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).