1-[(2-bromo-1-methyl-2H-pyridin-6-yl)methyl]-3-[1-[3-(1-butoxyethyl)phenyl]ethenyl]quinolin-4-one

C30H33BrN2O2 — CID 143465588

IUPAC1-[(2-bromo-1-methyl-2H-pyridin-6-yl)methyl]-3-[1-[3-(1-butoxyethyl)phenyl]ethenyl]quinolin-4-one
SMILESC=C(c1cccc(C(C)OCCCC)c1)c1cn(CC2=CC=CC(Br)N2C)c2ccccc2c1=O
InChIInChI=1S/C30H33BrN2O2/c1-5-6-17-35-22(3)24-12-9-11-23(18-24)21(2)27-20-33(19-25-13-10-16-29(31)32(25)4)28-15-8-7-14-26(28)30(27)34/h7-16,18,20,22,29H,2,5-6,17,19H2,1,3-4H3
InChIKeyBALXRALPZMULIE-UHFFFAOYSA-N
MW533.51 g/mol
LogP7.05
Rot. Bonds9

About 1-[(2-bromo-1-methyl-2H-pyridin-6-yl)methyl]-3-[1-[3-(1-butoxyethyl)phenyl]ethenyl]quinolin-4-one

1-[(2-bromo-1-methyl-2H-pyridin-6-yl)methyl]-3-[1-[3-(1-butoxyethyl)phenyl]ethenyl]quinolin-4-one (PubChem CID 143465588) has the molecular formula C30H33BrN2O2 and a molecular weight of 533.51 g/mol. Its IUPAC name is 1-[(2-bromo-1-methyl-2H-pyridin-6-yl)methyl]-3-[1-[3-(1-butoxyethyl)phenyl]ethenyl]quinolin-4-one.

Molecular Properties

Compound Name1-[(2-bromo-1-methyl-2H-pyridin-6-yl)methyl]-3-[1-[3-(1-butoxyethyl)phenyl]ethenyl]quinolin-4-one
PubChem CID143465588
Molecular FormulaC30H33BrN2O2
Molecular Weight533.51 g/mol
Exact Mass532.17
IUPAC Name1-[(2-bromo-1-methyl-2H-pyridin-6-yl)methyl]-3-[1-[3-(1-butoxyethyl)phenyl]ethenyl]quinolin-4-one
SMILESC=C(c1cccc(C(C)OCCCC)c1)c1cn(CC2=CC=CC(Br)N2C)c2ccccc2c1=O
InChIInChI=1S/C30H33BrN2O2/c1-5-6-17-35-22(3)24-12-9-11-23(18-24)21(2)27-20-33(19-25-13-10-16-29(31)32(25)4)28-15-8-7-14-26(28)30(27)34/h7-16,18,20,22,29H,2,5-6,17,19H2,1,3-4H3
InChIKeyBALXRALPZMULIE-UHFFFAOYSA-N
XLogP7.05
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.51
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-(4-methoxybenzoyl)quinolin-4-one
CID 23634666
1-[(6-bromo-2-pyridinyl)methyl]-3-[1-(4-fluoro-3-methylphenyl)ethenyl]quinolin-4-one
CID 143465478
3-(1-naphthalen-1-ylethenyl)-1-pentylindole
CID 144557582
ethyl 1-(3-methylbutyl)-4-oxoquinoline-3-carboxylate
CID 11580110
ethane;3-(1-naphthalen-1-ylethenyl)-1-pentylindole
CID 144557581
1-pentoxyethylbenzene;hydrate
CID 174634303
ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 122188100
N-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-pentylquinoline-3-carboxamide
CID 71019902
N-(4-methoxyphenyl)-4-oxo-1-pentylquinoline-3-carboxamide
CID 11523434
ethyl 4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylate
CID 118585777
3-[1-[(6-methyl-2-pyridinyl)methyl]-4-oxoquinoline-3-carbonyl]benzoic acid
CID 70830776
N-[(4-methoxyphenyl)methyl]-4-oxo-1-pentylquinoline-3-carboxamide
CID 11639466

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-1-methyl-2H-pyridin-6-yl)methyl]-3-[1-[3-(1-butoxyethyl)phenyl]ethenyl]quinolin-4-one?
The IUPAC name of 1-[(2-bromo-1-methyl-2H-pyridin-6-yl)methyl]-3-[1-[3-(1-butoxyethyl)phenyl]ethenyl]quinolin-4-one (CID 143465588) is 1-[(2-bromo-1-methyl-2H-pyridin-6-yl)methyl]-3-[1-[3-(1-butoxyethyl)phenyl]ethenyl]quinolin-4-one.
What is the SMILES notation for 1-[(2-bromo-1-methyl-2H-pyridin-6-yl)methyl]-3-[1-[3-(1-butoxyethyl)phenyl]ethenyl]quinolin-4-one?
The canonical SMILES for 1-[(2-bromo-1-methyl-2H-pyridin-6-yl)methyl]-3-[1-[3-(1-butoxyethyl)phenyl]ethenyl]quinolin-4-one is C=C(c1cccc(C(C)OCCCC)c1)c1cn(CC2=CC=CC(Br)N2C)c2ccccc2c1=O.
What is the InChIKey of 1-[(2-bromo-1-methyl-2H-pyridin-6-yl)methyl]-3-[1-[3-(1-butoxyethyl)phenyl]ethenyl]quinolin-4-one?
The InChIKey is BALXRALPZMULIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrN2O2/c1-5-6-17-35-22(3)24-12-9-11-23(18-24)21(2)27-20-33(19-25-13-10-16-29(31)32(25)4)28-15-8-7-14-26(28)30(27)34/h7-16,18,20,22,29H,2,5-6,17,19H2,1,3-4H3.
What are the key properties of 1-[(2-bromo-1-methyl-2H-pyridin-6-yl)methyl]-3-[1-[3-(1-butoxyethyl)phenyl]ethenyl]quinolin-4-one?
1-[(2-bromo-1-methyl-2H-pyridin-6-yl)methyl]-3-[1-[3-(1-butoxyethyl)phenyl]ethenyl]quinolin-4-one has a molecular weight of 533.51 g/mol, XLogP of 7.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-1-methyl-2H-pyridin-6-yl)methyl]-3-[1-[3-(1-butoxyethyl)phenyl]ethenyl]quinolin-4-one is sourced from PubChem (CID 143465588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).