benzyl 2-[3-[[1-[(2-methyl-1-benzofuran-5-yl)amino]-2-nitroethenyl]amino]-2-oxoazepan-1-yl]acetate

C26H28N4O6 — CID 59878305

IUPACbenzyl 2-[3-[[1-[(2-methyl-1-benzofuran-5-yl)amino]-2-nitroethenyl]amino]-2-oxoazepan-1-yl]acetate
SMILESCc1cc2cc(NC(=C[N+](=O)[O-])NC3CCCCN(CC(=O)OCc4ccccc4)C3=O)ccc2o1
InChIInChI=1S/C26H28N4O6/c1-18-13-20-14-21(10-11-23(20)36-18)27-24(15-30(33)34)28-22-9-5-6-12-29(26(22)32)16-25(31)35-17-19-7-3-2-4-8-19/h2-4,7-8,10-11,13-15,22,27-28H,5-6,9,12,16-17H2,1H3
InChIKeyFDBAZZFZWAGYDV-UHFFFAOYSA-N
MW492.53 g/mol
LogP3.94
Rot. Bonds9

About benzyl 2-[3-[[1-[(2-methyl-1-benzofuran-5-yl)amino]-2-nitroethenyl]amino]-2-oxoazepan-1-yl]acetate

benzyl 2-[3-[[1-[(2-methyl-1-benzofuran-5-yl)amino]-2-nitroethenyl]amino]-2-oxoazepan-1-yl]acetate (PubChem CID 59878305) has the molecular formula C26H28N4O6 and a molecular weight of 492.53 g/mol. Its IUPAC name is benzyl 2-[3-[[1-[(2-methyl-1-benzofuran-5-yl)amino]-2-nitroethenyl]amino]-2-oxoazepan-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[3-[[1-[(2-methyl-1-benzofuran-5-yl)amino]-2-nitroethenyl]amino]-2-oxoazepan-1-yl]acetate
PubChem CID59878305
Molecular FormulaC26H28N4O6
Molecular Weight492.53 g/mol
Exact Mass492.20
IUPAC Namebenzyl 2-[3-[[1-[(2-methyl-1-benzofuran-5-yl)amino]-2-nitroethenyl]amino]-2-oxoazepan-1-yl]acetate
SMILESCc1cc2cc(NC(=C[N+](=O)[O-])NC3CCCCN(CC(=O)OCc4ccccc4)C3=O)ccc2o1
InChIInChI=1S/C26H28N4O6/c1-18-13-20-14-21(10-11-23(20)36-18)27-24(15-30(33)34)28-22-9-5-6-12-29(26(22)32)16-25(31)35-17-19-7-3-2-4-8-19/h2-4,7-8,10-11,13-15,22,27-28H,5-6,9,12,16-17H2,1H3
InChIKeyFDBAZZFZWAGYDV-UHFFFAOYSA-N
XLogP3.94
TPSA126.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 53.94
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-[[1-[(2-methyl-1-benzofuran-5-yl)amino]-2-nitroethenyl]amino]-2-oxoazepan-1-yl]acetate?
The IUPAC name of benzyl 2-[3-[[1-[(2-methyl-1-benzofuran-5-yl)amino]-2-nitroethenyl]amino]-2-oxoazepan-1-yl]acetate (CID 59878305) is benzyl 2-[3-[[1-[(2-methyl-1-benzofuran-5-yl)amino]-2-nitroethenyl]amino]-2-oxoazepan-1-yl]acetate.
What is the SMILES notation for benzyl 2-[3-[[1-[(2-methyl-1-benzofuran-5-yl)amino]-2-nitroethenyl]amino]-2-oxoazepan-1-yl]acetate?
The canonical SMILES for benzyl 2-[3-[[1-[(2-methyl-1-benzofuran-5-yl)amino]-2-nitroethenyl]amino]-2-oxoazepan-1-yl]acetate is Cc1cc2cc(NC(=C[N+](=O)[O-])NC3CCCCN(CC(=O)OCc4ccccc4)C3=O)ccc2o1.
What is the InChIKey of benzyl 2-[3-[[1-[(2-methyl-1-benzofuran-5-yl)amino]-2-nitroethenyl]amino]-2-oxoazepan-1-yl]acetate?
The InChIKey is FDBAZZFZWAGYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O6/c1-18-13-20-14-21(10-11-23(20)36-18)27-24(15-30(33)34)28-22-9-5-6-12-29(26(22)32)16-25(31)35-17-19-7-3-2-4-8-19/h2-4,7-8,10-11,13-15,22,27-28H,5-6,9,12,16-17H2,1H3.
What are the key properties of benzyl 2-[3-[[1-[(2-methyl-1-benzofuran-5-yl)amino]-2-nitroethenyl]amino]-2-oxoazepan-1-yl]acetate?
benzyl 2-[3-[[1-[(2-methyl-1-benzofuran-5-yl)amino]-2-nitroethenyl]amino]-2-oxoazepan-1-yl]acetate has a molecular weight of 492.53 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-[[1-[(2-methyl-1-benzofuran-5-yl)amino]-2-nitroethenyl]amino]-2-oxoazepan-1-yl]acetate is sourced from PubChem (CID 59878305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).