1-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one

C23H18BrNO3 — CID 2937764

IUPAC1-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one
SMILESC#CCOc1cc(Br)c(C2CC(=O)Nc3ccc4ccccc4c32)cc1OC
InChIInChI=1S/C23H18BrNO3/c1-3-10-28-21-13-18(24)16(11-20(21)27-2)17-12-22(26)25-19-9-8-14-6-4-5-7-15(14)23(17)19/h1,4-9,11,13,17H,10,12H2,2H3,(H,25,26)
InChIKeyBVJODGJFCNGHAW-UHFFFAOYSA-N
MW436.31 g/mol
LogP5.10
Rot. Bonds4

About 1-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one

1-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one (PubChem CID 2937764) has the molecular formula C23H18BrNO3 and a molecular weight of 436.31 g/mol. Its IUPAC name is 1-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one.

Molecular Properties

Compound Name1-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one
PubChem CID2937764
Molecular FormulaC23H18BrNO3
Molecular Weight436.31 g/mol
Exact Mass435.05
IUPAC Name1-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one
SMILESC#CCOc1cc(Br)c(C2CC(=O)Nc3ccc4ccccc4c32)cc1OC
InChIInChI=1S/C23H18BrNO3/c1-3-10-28-21-13-18(24)16(11-20(21)27-2)17-12-22(26)25-19-9-8-14-6-4-5-7-15(14)23(17)19/h1,4-9,11,13,17H,10,12H2,2H3,(H,25,26)
InChIKeyBVJODGJFCNGHAW-UHFFFAOYSA-N
XLogP5.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.31
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one?
The IUPAC name of 1-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one (CID 2937764) is 1-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one.
What is the SMILES notation for 1-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one?
The canonical SMILES for 1-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one is C#CCOc1cc(Br)c(C2CC(=O)Nc3ccc4ccccc4c32)cc1OC.
What is the InChIKey of 1-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one?
The InChIKey is BVJODGJFCNGHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrNO3/c1-3-10-28-21-13-18(24)16(11-20(21)27-2)17-12-22(26)25-19-9-8-14-6-4-5-7-15(14)23(17)19/h1,4-9,11,13,17H,10,12H2,2H3,(H,25,26).
What are the key properties of 1-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one?
1-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one has a molecular weight of 436.31 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one is sourced from PubChem (CID 2937764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).