ethyl 4-[5-[(2-phenylbenzotriazol-5-yl)carbamoyl]furan-2-yl]benzoate

C26H20N4O4 — CID 1491630

IUPACethyl 4-[5-[(2-phenylbenzotriazol-5-yl)carbamoyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C(=O)Nc3ccc4nn(-c5ccccc5)nc4c3)o2)cc1
InChIInChI=1S/C26H20N4O4/c1-2-33-26(32)18-10-8-17(9-11-18)23-14-15-24(34-23)25(31)27-19-12-13-21-22(16-19)29-30(28-21)20-6-4-3-5-7-20/h3-16H,2H2,1H3,(H,27,31)
InChIKeyLHFWQZUFTYWERG-UHFFFAOYSA-N
MW452.47 g/mol
LogP5.11
Rot. Bonds6

About ethyl 4-[5-[(2-phenylbenzotriazol-5-yl)carbamoyl]furan-2-yl]benzoate

ethyl 4-[5-[(2-phenylbenzotriazol-5-yl)carbamoyl]furan-2-yl]benzoate (PubChem CID 1491630) has the molecular formula C26H20N4O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is ethyl 4-[5-[(2-phenylbenzotriazol-5-yl)carbamoyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(2-phenylbenzotriazol-5-yl)carbamoyl]furan-2-yl]benzoate
PubChem CID1491630
Molecular FormulaC26H20N4O4
Molecular Weight452.47 g/mol
Exact Mass452.15
IUPAC Nameethyl 4-[5-[(2-phenylbenzotriazol-5-yl)carbamoyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C(=O)Nc3ccc4nn(-c5ccccc5)nc4c3)o2)cc1
InChIInChI=1S/C26H20N4O4/c1-2-33-26(32)18-10-8-17(9-11-18)23-14-15-24(34-23)25(31)27-19-12-13-21-22(16-19)29-30(28-21)20-6-4-3-5-7-20/h3-16H,2H2,1H3,(H,27,31)
InChIKeyLHFWQZUFTYWERG-UHFFFAOYSA-N
XLogP5.11
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.47
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-(4-nitrophenyl)furan-2-carboxamide
CID 3127974
5-(3,4-dimethylphenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide
CID 3563784
5-(2-nitrophenyl)-N-(2-phenylbenzotriazol-5-yl)furan-2-carboxamide
CID 17219688
ethyl 4-[[(5-phenylfuran-2-carbonyl)amino]methyl]benzoate
CID 59654810
N-(2-phenylbenzotriazol-5-yl)-4-propoxybenzamide
CID 2276912
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-iodofuran-2-carboxamide
CID 4550875
ethyl 4-[5-[3-(3-benzamidophenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 4736135
4-bromo-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 3116199
4-ethyl-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide
CID 17101782
ethyl 4-[4-methyl-5-(phenylcarbamoyl)triazol-2-yl]benzoate
CID 172704900
propyl 4-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]benzoate
CID 23938061
3-chloro-N-[2-(4-ethylphenyl)benzotriazol-5-yl]benzamide
CID 1333527

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(2-phenylbenzotriazol-5-yl)carbamoyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(2-phenylbenzotriazol-5-yl)carbamoyl]furan-2-yl]benzoate (CID 1491630) is ethyl 4-[5-[(2-phenylbenzotriazol-5-yl)carbamoyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(2-phenylbenzotriazol-5-yl)carbamoyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(2-phenylbenzotriazol-5-yl)carbamoyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(C(=O)Nc3ccc4nn(-c5ccccc5)nc4c3)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(2-phenylbenzotriazol-5-yl)carbamoyl]furan-2-yl]benzoate?
The InChIKey is LHFWQZUFTYWERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O4/c1-2-33-26(32)18-10-8-17(9-11-18)23-14-15-24(34-23)25(31)27-19-12-13-21-22(16-19)29-30(28-21)20-6-4-3-5-7-20/h3-16H,2H2,1H3,(H,27,31).
What are the key properties of ethyl 4-[5-[(2-phenylbenzotriazol-5-yl)carbamoyl]furan-2-yl]benzoate?
ethyl 4-[5-[(2-phenylbenzotriazol-5-yl)carbamoyl]furan-2-yl]benzoate has a molecular weight of 452.47 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(2-phenylbenzotriazol-5-yl)carbamoyl]furan-2-yl]benzoate is sourced from PubChem (CID 1491630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).