methyl 3-methyl-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carboxylate

C22H17NO5 — CID 73212190

IUPACmethyl 3-methyl-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carboxylate
SMILESCOC(=O)C1=C(C)Oc2ccc3ccccc3c2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H17NO5/c1-13-19(22(24)27-2)20(15-7-10-16(11-8-15)23(25)26)21-17-6-4-3-5-14(17)9-12-18(21)28-13/h3-12,20H,1-2H3
InChIKeyKUAUNEPSDUFXSY-UHFFFAOYSA-N
MW375.38 g/mol
LogP4.72
Rot. Bonds3

About methyl 3-methyl-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carboxylate

methyl 3-methyl-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carboxylate (PubChem CID 73212190) has the molecular formula C22H17NO5 and a molecular weight of 375.38 g/mol. Its IUPAC name is methyl 3-methyl-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carboxylate
PubChem CID73212190
Molecular FormulaC22H17NO5
Molecular Weight375.38 g/mol
Exact Mass375.11
IUPAC Namemethyl 3-methyl-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carboxylate
SMILESCOC(=O)C1=C(C)Oc2ccc3ccccc3c2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H17NO5/c1-13-19(22(24)27-2)20(15-7-10-16(11-8-15)23(25)26)21-17-6-4-3-5-14(17)9-12-18(21)28-13/h3-12,20H,1-2H3
InChIKeyKUAUNEPSDUFXSY-UHFFFAOYSA-N
XLogP4.72
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 3-methyl-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carboxylate?
The IUPAC name of methyl 3-methyl-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carboxylate (CID 73212190) is methyl 3-methyl-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carboxylate?
The canonical SMILES for methyl 3-methyl-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carboxylate is COC(=O)C1=C(C)Oc2ccc3ccccc3c2C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 3-methyl-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carboxylate?
The InChIKey is KUAUNEPSDUFXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO5/c1-13-19(22(24)27-2)20(15-7-10-16(11-8-15)23(25)26)21-17-6-4-3-5-14(17)9-12-18(21)28-13/h3-12,20H,1-2H3.
What are the key properties of methyl 3-methyl-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carboxylate?
methyl 3-methyl-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carboxylate has a molecular weight of 375.38 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carboxylate is sourced from PubChem (CID 73212190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).