(2-fluoro-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 2-methylpropanoate

C23H26FNO2 — CID 11508904

IUPAC(2-fluoro-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 2-methylpropanoate
SMILESCCCN1CCc2cc(F)cc3c2C1Cc1cccc(OC(=O)C(C)C)c1-3
InChIInChI=1S/C23H26FNO2/c1-4-9-25-10-8-16-11-17(24)13-18-21(16)19(25)12-15-6-5-7-20(22(15)18)27-23(26)14(2)3/h5-7,11,13-14,19H,4,8-10,12H2,1-3H3
InChIKeyWUHNFMZHQAEZAD-UHFFFAOYSA-N
MW367.46 g/mol
LogP4.92
Rot. Bonds4

About (2-fluoro-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 2-methylpropanoate

(2-fluoro-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 2-methylpropanoate (PubChem CID 11508904) has the molecular formula C23H26FNO2 and a molecular weight of 367.46 g/mol. Its IUPAC name is (2-fluoro-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(2-fluoro-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 2-methylpropanoate
PubChem CID11508904
Molecular FormulaC23H26FNO2
Molecular Weight367.46 g/mol
Exact Mass367.19
IUPAC Name(2-fluoro-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 2-methylpropanoate
SMILESCCCN1CCc2cc(F)cc3c2C1Cc1cccc(OC(=O)C(C)C)c1-3
InChIInChI=1S/C23H26FNO2/c1-4-9-25-10-8-16-11-17(24)13-18-21(16)19(25)12-15-6-5-7-20(22(15)18)27-23(26)14(2)3/h5-7,11,13-14,19H,4,8-10,12H2,1-3H3
InChIKeyWUHNFMZHQAEZAD-UHFFFAOYSA-N
XLogP4.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 2-methylpropanoate?
The IUPAC name of (2-fluoro-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 2-methylpropanoate (CID 11508904) is (2-fluoro-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 2-methylpropanoate.
What is the SMILES notation for (2-fluoro-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 2-methylpropanoate?
The canonical SMILES for (2-fluoro-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 2-methylpropanoate is CCCN1CCc2cc(F)cc3c2C1Cc1cccc(OC(=O)C(C)C)c1-3.
What is the InChIKey of (2-fluoro-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 2-methylpropanoate?
The InChIKey is WUHNFMZHQAEZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO2/c1-4-9-25-10-8-16-11-17(24)13-18-21(16)19(25)12-15-6-5-7-20(22(15)18)27-23(26)14(2)3/h5-7,11,13-14,19H,4,8-10,12H2,1-3H3.
What are the key properties of (2-fluoro-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 2-methylpropanoate?
(2-fluoro-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 2-methylpropanoate has a molecular weight of 367.46 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 2-methylpropanoate is sourced from PubChem (CID 11508904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).