3-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C22H21NO6 — CID 1332998

IUPAC3-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCOc1ccc([N+](=O)[O-])cc1COc1ccc2c3c(c(=O)oc2c1C)CCCC3
InChIInChI=1S/C22H21NO6/c1-13-19(28-12-14-11-15(23(25)26)7-9-20(14)27-2)10-8-17-16-5-3-4-6-18(16)22(24)29-21(13)17/h7-11H,3-6,12H2,1-2H3
InChIKeyLDBSSNOJCHZFDC-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.48
Rot. Bonds5

About 3-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

3-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 1332998) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is 3-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID1332998
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name3-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCOc1ccc([N+](=O)[O-])cc1COc1ccc2c3c(c(=O)oc2c1C)CCCC3
InChIInChI=1S/C22H21NO6/c1-13-19(28-12-14-11-15(23(25)26)7-9-20(14)27-2)10-8-17-16-5-3-4-6-18(16)22(24)29-21(13)17/h7-11H,3-6,12H2,1-2H3
InChIKeyLDBSSNOJCHZFDC-UHFFFAOYSA-N
XLogP4.48
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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

3-(2,4-dinitrophenoxy)-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 23907734
7-[(2-methoxy-5-nitrophenyl)methoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one
CID 1285264
3-[(2,4-difluorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 1307087
1-[(2-methoxy-5-nitrophenyl)methoxy]-2,4-dimethylbenzene
CID 60656948
2-[(2-methoxy-5-nitrophenyl)methoxy]-1,3-dimethylbenzene
CID 83044556
5-methyl-4-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]furan-2-carboxylic acid
CID 1320902
6-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methylchromen-2-one
CID 2913583
6-methyl-7-[(2,3,6-trichlorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 7672809
2-fluoro-1-[(2-methoxy-5-nitrophenyl)methoxy]-3-methylbenzene
CID 103988326
3-(3,3-dimethyl-2-oxobutoxy)-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 843211
4-[(2-fluorophenyl)methoxy]-3-methoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 1242670
3-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid
CID 20987024

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 3-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 1332998) is 3-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 3-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 3-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is COc1ccc([N+](=O)[O-])cc1COc1ccc2c3c(c(=O)oc2c1C)CCCC3.
What is the InChIKey of 3-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is LDBSSNOJCHZFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-13-19(28-12-14-11-15(23(25)26)7-9-20(14)27-2)10-8-17-16-5-3-4-6-18(16)22(24)29-21(13)17/h7-11H,3-6,12H2,1-2H3.
What are the key properties of 3-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
3-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 395.41 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 1332998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).