benzo[h]quinolin-10-yl 3-methylbenzoate

C21H15NO2 — CID 132509817

IUPACbenzo[h]quinolin-10-yl 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2cccc3ccc4cccnc4c23)c1
InChIInChI=1S/C21H15NO2/c1-14-5-2-7-17(13-14)21(23)24-18-9-3-6-15-10-11-16-8-4-12-22-20(16)19(15)18/h2-13H,1H3
InChIKeyUNUAHACEENPXSU-UHFFFAOYSA-N
MW313.36 g/mol
LogP4.92
Rot. Bonds2

About benzo[h]quinolin-10-yl 3-methylbenzoate

benzo[h]quinolin-10-yl 3-methylbenzoate (PubChem CID 132509817) has the molecular formula C21H15NO2 and a molecular weight of 313.36 g/mol. Its IUPAC name is benzo[h]quinolin-10-yl 3-methylbenzoate.

Molecular Properties

Compound Namebenzo[h]quinolin-10-yl 3-methylbenzoate
PubChem CID132509817
Molecular FormulaC21H15NO2
Molecular Weight313.36 g/mol
Exact Mass313.11
IUPAC Namebenzo[h]quinolin-10-yl 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2cccc3ccc4cccnc4c23)c1
InChIInChI=1S/C21H15NO2/c1-14-5-2-7-17(13-14)21(23)24-18-9-3-6-15-10-11-16-8-4-12-22-20(16)19(15)18/h2-13H,1H3
InChIKeyUNUAHACEENPXSU-UHFFFAOYSA-N
XLogP4.92
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzo[h]quinolin-10-yl 3-methylbenzoate?
The IUPAC name of benzo[h]quinolin-10-yl 3-methylbenzoate (CID 132509817) is benzo[h]quinolin-10-yl 3-methylbenzoate.
What is the SMILES notation for benzo[h]quinolin-10-yl 3-methylbenzoate?
The canonical SMILES for benzo[h]quinolin-10-yl 3-methylbenzoate is Cc1cccc(C(=O)Oc2cccc3ccc4cccnc4c23)c1.
What is the InChIKey of benzo[h]quinolin-10-yl 3-methylbenzoate?
The InChIKey is UNUAHACEENPXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO2/c1-14-5-2-7-17(13-14)21(23)24-18-9-3-6-15-10-11-16-8-4-12-22-20(16)19(15)18/h2-13H,1H3.
What are the key properties of benzo[h]quinolin-10-yl 3-methylbenzoate?
benzo[h]quinolin-10-yl 3-methylbenzoate has a molecular weight of 313.36 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[h]quinolin-10-yl 3-methylbenzoate is sourced from PubChem (CID 132509817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).