N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide

C27H23N5O4 — CID 17220508

IUPACN-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide
SMILESCCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5ccc(C)cc5[N+](=O)[O-])o4)cc3n2)cc1
InChIInChI=1S/C27H23N5O4/c1-4-18-6-8-19(9-7-18)31-29-22-14-17(3)21(15-23(22)30-31)28-27(33)26-12-11-25(36-26)20-10-5-16(2)13-24(20)32(34)35/h5-15H,4H2,1-3H3,(H,28,33)
InChIKeyHXSZGTQBSPTTRP-UHFFFAOYSA-N
MW481.51 g/mol
LogP6.02
Rot. Bonds6

About N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide

N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide (PubChem CID 17220508) has the molecular formula C27H23N5O4 and a molecular weight of 481.51 g/mol. Its IUPAC name is N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide
PubChem CID17220508
Molecular FormulaC27H23N5O4
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC NameN-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide
SMILESCCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5ccc(C)cc5[N+](=O)[O-])o4)cc3n2)cc1
InChIInChI=1S/C27H23N5O4/c1-4-18-6-8-19(9-7-18)31-29-22-14-17(3)21(15-23(22)30-31)28-27(33)26-12-11-25(36-26)20-10-5-16(2)13-24(20)32(34)35/h5-15H,4H2,1-3H3,(H,28,33)
InChIKeyHXSZGTQBSPTTRP-UHFFFAOYSA-N
XLogP6.02
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.51
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17117332
5-(2,3-dichlorophenyl)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide
CID 17117300
4-ethoxy-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide
CID 2233984
N-(6-chloro-2-phenylbenzotriazol-5-yl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 17220321
N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 22779110
5-(4-methyl-2-nitrophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 4972219
4-ethyl-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 17018365
5-(3-chlorophenyl)-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide
CID 17115239
5-(2-nitrophenyl)-N-(2-phenylbenzotriazol-5-yl)furan-2-carboxamide
CID 17219688
3-ethoxy-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 17027188
N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 17314404
N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5030952

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide (CID 17220508) is N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide is CCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5ccc(C)cc5[N+](=O)[O-])o4)cc3n2)cc1.
What is the InChIKey of N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide?
The InChIKey is HXSZGTQBSPTTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O4/c1-4-18-6-8-19(9-7-18)31-29-22-14-17(3)21(15-23(22)30-31)28-27(33)26-12-11-25(36-26)20-10-5-16(2)13-24(20)32(34)35/h5-15H,4H2,1-3H3,(H,28,33).
What are the key properties of N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide?
N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide has a molecular weight of 481.51 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 17220508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).