7-(3-bromopropoxy)-2-(3,4-dimethoxyphenyl)chromen-4-one

C20H19BrO5 — CID 69029207

IUPAC7-(3-bromopropoxy)-2-(3,4-dimethoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3ccc(OCCCBr)cc3o2)cc1OC
InChIInChI=1S/C20H19BrO5/c1-23-17-7-4-13(10-20(17)24-2)18-12-16(22)15-6-5-14(11-19(15)26-18)25-9-3-8-21/h4-7,10-12H,3,8-9H2,1-2H3
InChIKeyQNUPUNUWSCEHAP-UHFFFAOYSA-N
MW419.27 g/mol
LogP4.64
Rot. Bonds7

About 7-(3-bromopropoxy)-2-(3,4-dimethoxyphenyl)chromen-4-one

7-(3-bromopropoxy)-2-(3,4-dimethoxyphenyl)chromen-4-one (PubChem CID 69029207) has the molecular formula C20H19BrO5 and a molecular weight of 419.27 g/mol. Its IUPAC name is 7-(3-bromopropoxy)-2-(3,4-dimethoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name7-(3-bromopropoxy)-2-(3,4-dimethoxyphenyl)chromen-4-one
PubChem CID69029207
Molecular FormulaC20H19BrO5
Molecular Weight419.27 g/mol
Exact Mass418.04
IUPAC Name7-(3-bromopropoxy)-2-(3,4-dimethoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3ccc(OCCCBr)cc3o2)cc1OC
InChIInChI=1S/C20H19BrO5/c1-23-17-7-4-13(10-20(17)24-2)18-12-16(22)15-6-5-14(11-19(15)26-18)25-9-3-8-21/h4-7,10-12H,3,8-9H2,1-2H3
InChIKeyQNUPUNUWSCEHAP-UHFFFAOYSA-N
XLogP4.64
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Rotenone
CID 6758
Quercetin
CID 5280343
Tangeretin
CID 68077
Diosmetin
CID 5281612
Hesperetin
CID 72281
Luteolin
CID 5280445
Ipriflavone
CID 3747
Glycitein
CID 5317750
Nobiletin
CID 72344
Fisetin
CID 5281614
Isorhamnetin
CID 5281654
Calycosin
CID 5280448

Frequently Asked Questions

What is the IUPAC name of 7-(3-bromopropoxy)-2-(3,4-dimethoxyphenyl)chromen-4-one?
The IUPAC name of 7-(3-bromopropoxy)-2-(3,4-dimethoxyphenyl)chromen-4-one (CID 69029207) is 7-(3-bromopropoxy)-2-(3,4-dimethoxyphenyl)chromen-4-one.
What is the SMILES notation for 7-(3-bromopropoxy)-2-(3,4-dimethoxyphenyl)chromen-4-one?
The canonical SMILES for 7-(3-bromopropoxy)-2-(3,4-dimethoxyphenyl)chromen-4-one is COc1ccc(-c2cc(=O)c3ccc(OCCCBr)cc3o2)cc1OC.
What is the InChIKey of 7-(3-bromopropoxy)-2-(3,4-dimethoxyphenyl)chromen-4-one?
The InChIKey is QNUPUNUWSCEHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrO5/c1-23-17-7-4-13(10-20(17)24-2)18-12-16(22)15-6-5-14(11-19(15)26-18)25-9-3-8-21/h4-7,10-12H,3,8-9H2,1-2H3.
What are the key properties of 7-(3-bromopropoxy)-2-(3,4-dimethoxyphenyl)chromen-4-one?
7-(3-bromopropoxy)-2-(3,4-dimethoxyphenyl)chromen-4-one has a molecular weight of 419.27 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromopropoxy)-2-(3,4-dimethoxyphenyl)chromen-4-one is sourced from PubChem (CID 69029207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).