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

2-(3,4-dimethoxyphenyl)-7-(8-pyrrolidin-1-yloctoxy)chromen-4-one
CID 127036654
7-(3-bromopropoxy)-2-(4-chlorophenyl)chromen-4-one
CID 53324174
7-(3-bromopropoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one
CID 139992479
2-(3,4-dimethoxyphenyl)chromen-4-one
CID 158873505
6-(3-bromopropoxy)-2-phenylchromen-4-one
CID 139992556
2-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxychromen-4-one
CID 14235163
6-amino-2-(3,4-dimethoxyphenyl)-7-methoxychromen-4-one
CID 72705992
2-(3-hydroxy-4-methoxyphenyl)-7-phenylmethoxychromen-4-one
CID 139217483
2-(3,4-dimethoxyphenyl)-7-(2-hydroxyethoxy)-5-methoxychromen-4-one;2-(3,4-dimethoxyphenyl)-7-hydroxy-5-methoxychromen-4-one
CID 157085920
6,7-dimethoxy-2-[4-(4-methoxyphenyl)phenyl]chromen-4-one
CID 155754088
2-(4-bromophenyl)-7-methoxychromen-4-one
CID 25032618
2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one
CID 158796402

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).