N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-5-(2-nitrophenyl)furan-2-carboxamide

C27H23N5O4 — CID 17117332

IUPACN-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-5-(2-nitrophenyl)furan-2-carboxamide
SMILESCc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C27H23N5O4/c1-16(2)18-8-10-19(11-9-18)31-29-22-14-17(3)21(15-23(22)30-31)28-27(33)26-13-12-25(36-26)20-6-4-5-7-24(20)32(34)35/h4-16H,1-3H3,(H,28,33)
InChIKeyBVLWGUGRQXGNEW-UHFFFAOYSA-N
MW481.51 g/mol
LogP6.27
Rot. Bonds6

About N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-5-(2-nitrophenyl)furan-2-carboxamide

N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-5-(2-nitrophenyl)furan-2-carboxamide (PubChem CID 17117332) has the molecular formula C27H23N5O4 and a molecular weight of 481.51 g/mol. Its IUPAC name is N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-5-(2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-5-(2-nitrophenyl)furan-2-carboxamide
PubChem CID17117332
Molecular FormulaC27H23N5O4
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC NameN-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-5-(2-nitrophenyl)furan-2-carboxamide
SMILESCc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C27H23N5O4/c1-16(2)18-8-10-19(11-9-18)31-29-22-14-17(3)21(15-23(22)30-31)28-27(33)26-13-12-25(36-26)20-6-4-5-7-24(20)32(34)35/h4-16H,1-3H3,(H,28,33)
InChIKeyBVLWGUGRQXGNEW-UHFFFAOYSA-N
XLogP6.27
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 ≤ 56.27
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

2-methyl-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-3-nitrobenzamide
CID 3966652
N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide
CID 17220508
5-(2-nitrophenyl)-N-(4-propan-2-ylphenyl)furan-2-carboxamide
CID 23877668
5-(2-nitrophenyl)-N-(2-phenylbenzotriazol-5-yl)furan-2-carboxamide
CID 17219688
5-(2,3-dichlorophenyl)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide
CID 17117300
N-(6-chloro-2-phenylbenzotriazol-5-yl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 17220321
N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17116941
N-(4-butan-2-ylphenyl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 23880882
N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-4-phenylmethoxybenzamide
CID 17117343
N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 1495055
N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5030952
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-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-5-(2-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-5-(2-nitrophenyl)furan-2-carboxamide (CID 17117332) is N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-5-(2-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-5-(2-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-5-(2-nitrophenyl)furan-2-carboxamide is Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-5-(2-nitrophenyl)furan-2-carboxamide?
The InChIKey is BVLWGUGRQXGNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O4/c1-16(2)18-8-10-19(11-9-18)31-29-22-14-17(3)21(15-23(22)30-31)28-27(33)26-13-12-25(36-26)20-6-4-5-7-24(20)32(34)35/h4-16H,1-3H3,(H,28,33).
What are the key properties of N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-5-(2-nitrophenyl)furan-2-carboxamide?
N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-5-(2-nitrophenyl)furan-2-carboxamide has a molecular weight of 481.51 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-5-(2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 17117332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).