(4E)-N-(4-butoxyphenyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C26H28N4O5 — CID 19159153

IUPAC(4E)-N-(4-butoxyphenyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCCCCOc1ccc(NC(=O)c2oc3c(c2C)/C(=N/Nc2ccc([N+](=O)[O-])cc2)CCC3)cc1
InChIInChI=1S/C26H28N4O5/c1-3-4-16-34-21-14-10-18(11-15-21)27-26(31)25-17(2)24-22(6-5-7-23(24)35-25)29-28-19-8-12-20(13-9-19)30(32)33/h8-15,28H,3-7,16H2,1-2H3,(H,27,31)/b29-22+
InChIKeyNMFJONSADVJFJA-QUPMIFSKSA-N
MW476.53 g/mol
LogP6.08
Rot. Bonds9

About (4E)-N-(4-butoxyphenyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-N-(4-butoxyphenyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19159153) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is (4E)-N-(4-butoxyphenyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-(4-butoxyphenyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19159153
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Name(4E)-N-(4-butoxyphenyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCCCCOc1ccc(NC(=O)c2oc3c(c2C)/C(=N/Nc2ccc([N+](=O)[O-])cc2)CCC3)cc1
InChIInChI=1S/C26H28N4O5/c1-3-4-16-34-21-14-10-18(11-15-21)27-26(31)25-17(2)24-22(6-5-7-23(24)35-25)29-28-19-8-12-20(13-9-19)30(32)33/h8-15,28H,3-7,16H2,1-2H3,(H,27,31)/b29-22+
InChIKeyNMFJONSADVJFJA-QUPMIFSKSA-N
XLogP6.08
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4E)-N-(4-ethoxyphenyl)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156497
(4E)-N-(3,4-dimethylphenyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159129
ethyl 3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 5112603
(4E)-N-(4-ethoxyphenyl)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161871
(4E)-N-(2,5-dimethoxyphenyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159101
3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 4861025
(4E)-N-(4-butoxyphenyl)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157641
(4E)-N'-(4-methoxybenzoyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbohydrazide
CID 19159202
propan-2-yl (4E)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19159240
potassium (4E)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19159209
(4E)-3-methyl-N-[(4-methylphenyl)methyl]-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159092
(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159350

Frequently Asked Questions

What is the IUPAC name of (4E)-N-(4-butoxyphenyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N-(4-butoxyphenyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19159153) is (4E)-N-(4-butoxyphenyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N-(4-butoxyphenyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N-(4-butoxyphenyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is CCCCOc1ccc(NC(=O)c2oc3c(c2C)/C(=N/Nc2ccc([N+](=O)[O-])cc2)CCC3)cc1.
What is the InChIKey of (4E)-N-(4-butoxyphenyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is NMFJONSADVJFJA-QUPMIFSKSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-3-4-16-34-21-14-10-18(11-15-21)27-26(31)25-17(2)24-22(6-5-7-23(24)35-25)29-28-19-8-12-20(13-9-19)30(32)33/h8-15,28H,3-7,16H2,1-2H3,(H,27,31)/b29-22+.
What are the key properties of (4E)-N-(4-butoxyphenyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-N-(4-butoxyphenyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 476.53 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-(4-butoxyphenyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19159153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).