N-(6-chloro-2-phenylbenzotriazol-5-yl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide

C24H16ClN5O5 — CID 17220321

IUPACN-(6-chloro-2-phenylbenzotriazol-5-yl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
SMILESCOc1ccc(-c2ccc(C(=O)Nc3cc4nn(-c5ccccc5)nc4cc3Cl)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H16ClN5O5/c1-34-15-7-8-16(21(11-15)30(32)33)22-9-10-23(35-22)24(31)26-18-13-20-19(12-17(18)25)27-29(28-20)14-5-3-2-4-6-14/h2-13H,1H3,(H,26,31)
InChIKeyUVIAFILADCZYQA-UHFFFAOYSA-N
MW489.88 g/mol
LogP5.50
Rot. Bonds6

About N-(6-chloro-2-phenylbenzotriazol-5-yl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide

N-(6-chloro-2-phenylbenzotriazol-5-yl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide (PubChem CID 17220321) has the molecular formula C24H16ClN5O5 and a molecular weight of 489.88 g/mol. Its IUPAC name is N-(6-chloro-2-phenylbenzotriazol-5-yl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-2-phenylbenzotriazol-5-yl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
PubChem CID17220321
Molecular FormulaC24H16ClN5O5
Molecular Weight489.88 g/mol
Exact Mass489.08
IUPAC NameN-(6-chloro-2-phenylbenzotriazol-5-yl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
SMILESCOc1ccc(-c2ccc(C(=O)Nc3cc4nn(-c5ccccc5)nc4cc3Cl)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H16ClN5O5/c1-34-15-7-8-16(21(11-15)30(32)33)22-9-10-23(35-22)24(31)26-18-13-20-19(12-17(18)25)27-29(28-20)14-5-3-2-4-6-14/h2-13H,1H3,(H,26,31)
InChIKeyUVIAFILADCZYQA-UHFFFAOYSA-N
XLogP5.50
TPSA125.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.88
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-methoxy-2-nitrophenyl)-N-(2-methylphenyl)furan-2-carboxamide
CID 7465117
N-(2,3-dimethylphenyl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 43840667
5-(2-nitrophenyl)-N-(2-phenylbenzotriazol-5-yl)furan-2-carboxamide
CID 17219688
N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17117332
5-(4-methoxy-2-nitrophenyl)-N-(4-methoxyphenyl)furan-2-carboxamide
CID 7465119
N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide
CID 17220508
N-(4-bromo-2-fluorophenyl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 43840683
N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-methyl-3-nitrobenzamide
CID 4502272
5-(4-methoxy-2-nitrophenyl)furan-2-carbonyl chloride
CID 17274075
N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-nitrobenzamide
CID 4502104
N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 43913297
N-(4-chloro-2,5-dimethoxyphenyl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 1315583

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2-phenylbenzotriazol-5-yl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-(6-chloro-2-phenylbenzotriazol-5-yl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide (CID 17220321) is N-(6-chloro-2-phenylbenzotriazol-5-yl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-(6-chloro-2-phenylbenzotriazol-5-yl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-(6-chloro-2-phenylbenzotriazol-5-yl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide is COc1ccc(-c2ccc(C(=O)Nc3cc4nn(-c5ccccc5)nc4cc3Cl)o2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(6-chloro-2-phenylbenzotriazol-5-yl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide?
The InChIKey is UVIAFILADCZYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN5O5/c1-34-15-7-8-16(21(11-15)30(32)33)22-9-10-23(35-22)24(31)26-18-13-20-19(12-17(18)25)27-29(28-20)14-5-3-2-4-6-14/h2-13H,1H3,(H,26,31).
What are the key properties of N-(6-chloro-2-phenylbenzotriazol-5-yl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide?
N-(6-chloro-2-phenylbenzotriazol-5-yl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide has a molecular weight of 489.88 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2-phenylbenzotriazol-5-yl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 17220321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).