1-bromobutane;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one

C23H25BrO4 — CID 87484130

IUPAC1-bromobutane;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
SMILESCC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O.CCCCBr
InChIInChI=1S/C19H16O4.C4H9Br/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;1-2-3-4-5/h2-10,15,21H,11H2,1H3;2-4H2,1H3
InChIKeyTZNHTFQALUNJQG-UHFFFAOYSA-N
MW445.35 g/mol
LogP5.79
Rot. Bonds6

About 1-bromobutane;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one

1-bromobutane;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one (PubChem CID 87484130) has the molecular formula C23H25BrO4 and a molecular weight of 445.35 g/mol. Its IUPAC name is 1-bromobutane;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one.

Molecular Properties

Compound Name1-bromobutane;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
PubChem CID87484130
Molecular FormulaC23H25BrO4
Molecular Weight445.35 g/mol
Exact Mass444.09
IUPAC Name1-bromobutane;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
SMILESCC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O.CCCCBr
InChIInChI=1S/C19H16O4.C4H9Br/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;1-2-3-4-5/h2-10,15,21H,11H2,1H3;2-4H2,1H3
InChIKeyTZNHTFQALUNJQG-UHFFFAOYSA-N
XLogP5.79
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.35
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87573197
sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54710741
3-[(1R)-1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54704925
3-[1-(4-aminophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54695527
chromen-2-one;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87887550
2-(dimethylamino)ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54678488
propyl 3-(4-hydroxy-2-oxochromen-3-yl)-3-phenylpropanoate
CID 87781345
sodium;ethanol;bis(4-hydroxy-3-(3-oxo-1-phenylpentyl)chromen-2-one)
CID 126465817
7-fluoro-4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54690017
3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54689800
4-hydroxy-3-[(3R)-2-methyl-5-oxohexan-3-yl]chromen-2-one
CID 102418785
sodium 3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54718456

Frequently Asked Questions

What is the IUPAC name of 1-bromobutane;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one?
The IUPAC name of 1-bromobutane;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one (CID 87484130) is 1-bromobutane;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one.
What is the SMILES notation for 1-bromobutane;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one?
The canonical SMILES for 1-bromobutane;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one is CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O.CCCCBr.
What is the InChIKey of 1-bromobutane;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one?
The InChIKey is TZNHTFQALUNJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4.C4H9Br/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;1-2-3-4-5/h2-10,15,21H,11H2,1H3;2-4H2,1H3.
What are the key properties of 1-bromobutane;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one?
1-bromobutane;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one has a molecular weight of 445.35 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromobutane;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one is sourced from PubChem (CID 87484130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).