N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)naphthalene-2-carboxamide

C29H22N2O6 — CID 86716918

IUPACN-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)naphthalene-2-carboxamide
SMILESCC(C)c1ccc2c(c1)OC1(O)c3c(cccc3[N+](=O)[O-])C(=O)C21NC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C29H22N2O6/c1-16(2)18-12-13-22-24(15-18)37-29(34)25-21(8-5-9-23(25)31(35)36)26(32)28(22,29)30-27(33)20-11-10-17-6-3-4-7-19(17)14-20/h3-16,34H,1-2H3,(H,30,33)
InChIKeyGEMSEZGEUTZNHR-UHFFFAOYSA-N
MW494.50 g/mol
LogP4.93
Rot. Bonds4

About N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)naphthalene-2-carboxamide

N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)naphthalene-2-carboxamide (PubChem CID 86716918) has the molecular formula C29H22N2O6 and a molecular weight of 494.50 g/mol. Its IUPAC name is N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)naphthalene-2-carboxamide
PubChem CID86716918
Molecular FormulaC29H22N2O6
Molecular Weight494.50 g/mol
Exact Mass494.15
IUPAC NameN-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)naphthalene-2-carboxamide
SMILESCC(C)c1ccc2c(c1)OC1(O)c3c(cccc3[N+](=O)[O-])C(=O)C21NC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C29H22N2O6/c1-16(2)18-12-13-22-24(15-18)37-29(34)25-21(8-5-9-23(25)31(35)36)26(32)28(22,29)30-27(33)20-11-10-17-6-3-4-7-19(17)14-20/h3-16,34H,1-2H3,(H,30,33)
InChIKeyGEMSEZGEUTZNHR-UHFFFAOYSA-N
XLogP4.93
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-4-cyanobenzamide
CID 86716917
N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)imidazo[1,2-a]pyrimidine-2-carboxamide
CID 86717078
tert-butyl 4-[5-[(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)carbamoyl]-3,4-dimethyl-1H-pyrrole-2-carbonyl]piperazine-1-carboxylate
CID 162471232
N-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5-nitrothiophene-2-carboxamide
CID 86716975
N-[4b-hydroxy-4-nitro-10-oxo-7-(trifluoromethyl)indeno[1,2-b][1]benzofuran-9b-yl]acetamide
CID 156895673
5-amino-N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)furan-2-carboxamide
CID 86716982
N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,2,2-trifluoroacetamide
CID 86716923
N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-9H-xanthene-9-carboxamide
CID 86716990
methyl N-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]carbamate
CID 140639208
1-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]-3-ethylurea
CID 90097606
N-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)thiophene-2-carboxamide
CID 90097621
N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-oxo-2-(2,4,6-trimethylphenyl)acetamide
CID 118450375

Frequently Asked Questions

What is the IUPAC name of N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)naphthalene-2-carboxamide?
The IUPAC name of N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)naphthalene-2-carboxamide (CID 86716918) is N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)naphthalene-2-carboxamide.
What is the SMILES notation for N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)naphthalene-2-carboxamide?
The canonical SMILES for N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)naphthalene-2-carboxamide is CC(C)c1ccc2c(c1)OC1(O)c3c(cccc3[N+](=O)[O-])C(=O)C21NC(=O)c1ccc2ccccc2c1.
What is the InChIKey of N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)naphthalene-2-carboxamide?
The InChIKey is GEMSEZGEUTZNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O6/c1-16(2)18-12-13-22-24(15-18)37-29(34)25-21(8-5-9-23(25)31(35)36)26(32)28(22,29)30-27(33)20-11-10-17-6-3-4-7-19(17)14-20/h3-16,34H,1-2H3,(H,30,33).
What are the key properties of N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)naphthalene-2-carboxamide?
N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)naphthalene-2-carboxamide has a molecular weight of 494.50 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)naphthalene-2-carboxamide is sourced from PubChem (CID 86716918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).