[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-nitrobenzoate

C23H21NO7 — CID 78226165

IUPAC[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-nitrobenzoate
SMILESCOc1ccccc1C1=COC2CC(OC(=O)c3cccc([N+](=O)[O-])c3)CCC2C1=O
InChIInChI=1S/C23H21NO7/c1-29-20-8-3-2-7-17(20)19-13-30-21-12-16(9-10-18(21)22(19)25)31-23(26)14-5-4-6-15(11-14)24(27)28/h2-8,11,13,16,18,21H,9-10,12H2,1H3
InChIKeyBRRXNNHAELZMFB-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.94
Rot. Bonds5

About [3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-nitrobenzoate

[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-nitrobenzoate (PubChem CID 78226165) has the molecular formula C23H21NO7 and a molecular weight of 423.42 g/mol. Its IUPAC name is [3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-nitrobenzoate.

Molecular Properties

Compound Name[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-nitrobenzoate
PubChem CID78226165
Molecular FormulaC23H21NO7
Molecular Weight423.42 g/mol
Exact Mass423.13
IUPAC Name[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-nitrobenzoate
SMILESCOc1ccccc1C1=COC2CC(OC(=O)c3cccc([N+](=O)[O-])c3)CCC2C1=O
InChIInChI=1S/C23H21NO7/c1-29-20-8-3-2-7-17(20)19-13-30-21-12-16(9-10-18(21)22(19)25)31-23(26)14-5-4-6-15(11-14)24(27)28/h2-8,11,13,16,18,21H,9-10,12H2,1H3
InChIKeyBRRXNNHAELZMFB-UHFFFAOYSA-N
XLogP3.94
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.94
H-Bond Donors ≤ 50
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'}

Analyze [3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-nitrobenzoate with MolForge

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Launch Full Analysis

Related Compounds

[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] prop-2-enyl carbonate
CID 78237959
[3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-nitrobenzoate
CID 78256188
[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate
CID 78236561
cyclohexyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
CID 78222004
7-[2-(4-bromophenyl)-2-oxoethoxy]-3-(2-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78256136
benzyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate
CID 78221995
[3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate
CID 78236563
[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethylbenzoate
CID 78237975
[3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-chlorobenzoate
CID 78222071
[3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,5-dimethoxybenzoate
CID 78293264
3-(2-methoxyphenyl)-7-(4-methylanilino)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78461658
[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethoxybenzoate
CID 78221899

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-nitrobenzoate?
The IUPAC name of [3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-nitrobenzoate (CID 78226165) is [3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-nitrobenzoate.
What is the SMILES notation for [3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-nitrobenzoate?
The canonical SMILES for [3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-nitrobenzoate is COc1ccccc1C1=COC2CC(OC(=O)c3cccc([N+](=O)[O-])c3)CCC2C1=O.
What is the InChIKey of [3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-nitrobenzoate?
The InChIKey is BRRXNNHAELZMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO7/c1-29-20-8-3-2-7-17(20)19-13-30-21-12-16(9-10-18(21)22(19)25)31-23(26)14-5-4-6-15(11-14)24(27)28/h2-8,11,13,16,18,21H,9-10,12H2,1H3.
What are the key properties of [3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-nitrobenzoate?
[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-nitrobenzoate has a molecular weight of 423.42 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-nitrobenzoate is sourced from PubChem (CID 78226165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).