benzotriazol-1-yl 2-(5-ethyl-1-methoxynaphthalen-2-yl)-4-methylfuran-3-carboxylate

C25H21N3O4 — CID 53317931

IUPACbenzotriazol-1-yl 2-(5-ethyl-1-methoxynaphthalen-2-yl)-4-methylfuran-3-carboxylate
SMILESCCc1cccc2c(OC)c(-c3occ(C)c3C(=O)On3nnc4ccccc43)ccc12
InChIInChI=1S/C25H21N3O4/c1-4-16-8-7-9-18-17(16)12-13-19(23(18)30-3)24-22(15(2)14-31-24)25(29)32-28-21-11-6-5-10-20(21)26-27-28/h5-14H,4H2,1-3H3
InChIKeySYZRBIYSCPYGOK-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.99
Rot. Bonds5

About benzotriazol-1-yl 2-(5-ethyl-1-methoxynaphthalen-2-yl)-4-methylfuran-3-carboxylate

benzotriazol-1-yl 2-(5-ethyl-1-methoxynaphthalen-2-yl)-4-methylfuran-3-carboxylate (PubChem CID 53317931) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is benzotriazol-1-yl 2-(5-ethyl-1-methoxynaphthalen-2-yl)-4-methylfuran-3-carboxylate.

Molecular Properties

Compound Namebenzotriazol-1-yl 2-(5-ethyl-1-methoxynaphthalen-2-yl)-4-methylfuran-3-carboxylate
PubChem CID53317931
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Namebenzotriazol-1-yl 2-(5-ethyl-1-methoxynaphthalen-2-yl)-4-methylfuran-3-carboxylate
SMILESCCc1cccc2c(OC)c(-c3occ(C)c3C(=O)On3nnc4ccccc43)ccc12
InChIInChI=1S/C25H21N3O4/c1-4-16-8-7-9-18-17(16)12-13-19(23(18)30-3)24-22(15(2)14-31-24)25(29)32-28-21-11-6-5-10-20(21)26-27-28/h5-14H,4H2,1-3H3
InChIKeySYZRBIYSCPYGOK-UHFFFAOYSA-N
XLogP4.99
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 2-(5-ethyl-1-methoxynaphthalen-2-yl)-4-methylfuran-3-carboxylate?
The IUPAC name of benzotriazol-1-yl 2-(5-ethyl-1-methoxynaphthalen-2-yl)-4-methylfuran-3-carboxylate (CID 53317931) is benzotriazol-1-yl 2-(5-ethyl-1-methoxynaphthalen-2-yl)-4-methylfuran-3-carboxylate.
What is the SMILES notation for benzotriazol-1-yl 2-(5-ethyl-1-methoxynaphthalen-2-yl)-4-methylfuran-3-carboxylate?
The canonical SMILES for benzotriazol-1-yl 2-(5-ethyl-1-methoxynaphthalen-2-yl)-4-methylfuran-3-carboxylate is CCc1cccc2c(OC)c(-c3occ(C)c3C(=O)On3nnc4ccccc43)ccc12.
What is the InChIKey of benzotriazol-1-yl 2-(5-ethyl-1-methoxynaphthalen-2-yl)-4-methylfuran-3-carboxylate?
The InChIKey is SYZRBIYSCPYGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-4-16-8-7-9-18-17(16)12-13-19(23(18)30-3)24-22(15(2)14-31-24)25(29)32-28-21-11-6-5-10-20(21)26-27-28/h5-14H,4H2,1-3H3.
What are the key properties of benzotriazol-1-yl 2-(5-ethyl-1-methoxynaphthalen-2-yl)-4-methylfuran-3-carboxylate?
benzotriazol-1-yl 2-(5-ethyl-1-methoxynaphthalen-2-yl)-4-methylfuran-3-carboxylate has a molecular weight of 427.46 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 2-(5-ethyl-1-methoxynaphthalen-2-yl)-4-methylfuran-3-carboxylate is sourced from PubChem (CID 53317931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).