3-(4-bromobutoxy)-7-methoxy-2-(4-methoxyphenyl)chromen-4-one

C21H21BrO5 — CID 171061266

IUPAC3-(4-bromobutoxy)-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2oc3cc(OC)ccc3c(=O)c2OCCCCBr)cc1
InChIInChI=1S/C21H21BrO5/c1-24-15-7-5-14(6-8-15)20-21(26-12-4-3-11-22)19(23)17-10-9-16(25-2)13-18(17)27-20/h5-10,13H,3-4,11-12H2,1-2H3
InChIKeyLATHPFSEYHTALR-UHFFFAOYSA-N
MW433.30 g/mol
LogP5.03
Rot. Bonds8

About 3-(4-bromobutoxy)-7-methoxy-2-(4-methoxyphenyl)chromen-4-one

3-(4-bromobutoxy)-7-methoxy-2-(4-methoxyphenyl)chromen-4-one (PubChem CID 171061266) has the molecular formula C21H21BrO5 and a molecular weight of 433.30 g/mol. Its IUPAC name is 3-(4-bromobutoxy)-7-methoxy-2-(4-methoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name3-(4-bromobutoxy)-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
PubChem CID171061266
Molecular FormulaC21H21BrO5
Molecular Weight433.30 g/mol
Exact Mass432.06
IUPAC Name3-(4-bromobutoxy)-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2oc3cc(OC)ccc3c(=O)c2OCCCCBr)cc1
InChIInChI=1S/C21H21BrO5/c1-24-15-7-5-14(6-8-15)20-21(26-12-4-3-11-22)19(23)17-10-9-16(25-2)13-18(17)27-20/h5-10,13H,3-4,11-12H2,1-2H3
InChIKeyLATHPFSEYHTALR-UHFFFAOYSA-N
XLogP5.03
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.30
LogP ≤ 55.03
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

7-methoxy-2-(4-methoxyphenyl)-4-oxochromene-3-carbonitrile
CID 71378369
2-(bromomethyl)-7-methoxy-3-(4-methoxyphenyl)chromen-4-one
CID 10619458
3,6-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
CID 14804651
3-[6-(2,5-diaminophenoxy)hexoxy]-6-methoxy-2-phenylchromen-4-one
CID 139992497
3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
CID 171061276
2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetic acid
CID 7742761
3-amino-7-methoxy-2-phenylchromen-4-one
CID 101481005
3-iodo-6-methoxy-2-(4-methoxyphenyl)-1-benzofuran
CID 50943995
methyl 2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyacetate
CID 2240973
2-(4-chlorophenyl)-3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]-7-methoxychromen-4-one
CID 171061277
3-methoxy-2-phenyl-7-[3-(propan-2-ylamino)propoxy]chromen-4-one
CID 10384334
7-hydroxy-2-(4-methoxyphenyl)-3-methylchromen-4-one
CID 139992853

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromobutoxy)-7-methoxy-2-(4-methoxyphenyl)chromen-4-one?
The IUPAC name of 3-(4-bromobutoxy)-7-methoxy-2-(4-methoxyphenyl)chromen-4-one (CID 171061266) is 3-(4-bromobutoxy)-7-methoxy-2-(4-methoxyphenyl)chromen-4-one.
What is the SMILES notation for 3-(4-bromobutoxy)-7-methoxy-2-(4-methoxyphenyl)chromen-4-one?
The canonical SMILES for 3-(4-bromobutoxy)-7-methoxy-2-(4-methoxyphenyl)chromen-4-one is COc1ccc(-c2oc3cc(OC)ccc3c(=O)c2OCCCCBr)cc1.
What is the InChIKey of 3-(4-bromobutoxy)-7-methoxy-2-(4-methoxyphenyl)chromen-4-one?
The InChIKey is LATHPFSEYHTALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrO5/c1-24-15-7-5-14(6-8-15)20-21(26-12-4-3-11-22)19(23)17-10-9-16(25-2)13-18(17)27-20/h5-10,13H,3-4,11-12H2,1-2H3.
What are the key properties of 3-(4-bromobutoxy)-7-methoxy-2-(4-methoxyphenyl)chromen-4-one?
3-(4-bromobutoxy)-7-methoxy-2-(4-methoxyphenyl)chromen-4-one has a molecular weight of 433.30 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobutoxy)-7-methoxy-2-(4-methoxyphenyl)chromen-4-one is sourced from PubChem (CID 171061266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).