methyl 4-(2-methylphenanthridin-6-yl)benzoate

C22H17NO2 — CID 134946434

IUPACmethyl 4-(2-methylphenanthridin-6-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc3ccc(C)cc3c3ccccc23)cc1
InChIInChI=1S/C22H17NO2/c1-14-7-12-20-19(13-14)17-5-3-4-6-18(17)21(23-20)15-8-10-16(11-9-15)22(24)25-2/h3-13H,1-2H3
InChIKeyWEZROEDMYVJRBL-UHFFFAOYSA-N
MW327.38 g/mol
LogP5.15
Rot. Bonds2

About methyl 4-(2-methylphenanthridin-6-yl)benzoate

methyl 4-(2-methylphenanthridin-6-yl)benzoate (PubChem CID 134946434) has the molecular formula C22H17NO2 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl 4-(2-methylphenanthridin-6-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-methylphenanthridin-6-yl)benzoate
PubChem CID134946434
Molecular FormulaC22H17NO2
Molecular Weight327.38 g/mol
Exact Mass327.13
IUPAC Namemethyl 4-(2-methylphenanthridin-6-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc3ccc(C)cc3c3ccccc23)cc1
InChIInChI=1S/C22H17NO2/c1-14-7-12-20-19(13-14)17-5-3-4-6-18(17)21(23-20)15-8-10-16(11-9-15)22(24)25-2/h3-13H,1-2H3
InChIKeyWEZROEDMYVJRBL-UHFFFAOYSA-N
XLogP5.15
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.38
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-(4-nitrophenyl)phenanthridine
CID 11995600
methyl 4-[6-[3-(4-ethoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzoate
CID 89469510
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
6-(4-methylphenyl)phenanthridine
CID 10707098
methyl 4-(2H-triazolo[4,5-c]quinolin-4-yl)benzoate
CID 152544816
9-methoxy-2-methyl-6-phenylphenanthridine
CID 50902217
methyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate
CID 1187533
methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate;methyl 4-[4-(4-methylanilino)phthalazin-1-yl]benzoate
CID 162135819
methyl 4-methylbenzoate
CID 7455
methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate
CID 56949020
methyl 4-methylbenzoate
CID 91113291
methyl 2,3-diphenylquinoline-6-carboxylate
CID 154585293

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methylphenanthridin-6-yl)benzoate?
The IUPAC name of methyl 4-(2-methylphenanthridin-6-yl)benzoate (CID 134946434) is methyl 4-(2-methylphenanthridin-6-yl)benzoate.
What is the SMILES notation for methyl 4-(2-methylphenanthridin-6-yl)benzoate?
The canonical SMILES for methyl 4-(2-methylphenanthridin-6-yl)benzoate is COC(=O)c1ccc(-c2nc3ccc(C)cc3c3ccccc23)cc1.
What is the InChIKey of methyl 4-(2-methylphenanthridin-6-yl)benzoate?
The InChIKey is WEZROEDMYVJRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO2/c1-14-7-12-20-19(13-14)17-5-3-4-6-18(17)21(23-20)15-8-10-16(11-9-15)22(24)25-2/h3-13H,1-2H3.
What are the key properties of methyl 4-(2-methylphenanthridin-6-yl)benzoate?
methyl 4-(2-methylphenanthridin-6-yl)benzoate has a molecular weight of 327.38 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methylphenanthridin-6-yl)benzoate is sourced from PubChem (CID 134946434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).