1-(5-bromo-2-fluorophenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one

C20H22BrFO3 — CID 135391614

IUPAC1-(5-bromo-2-fluorophenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
SMILESCOc1cc(CCCCC(=O)CCc2cc(Br)ccc2F)ccc1O
InChIInChI=1S/C20H22BrFO3/c1-25-20-12-14(6-11-19(20)24)4-2-3-5-17(23)9-7-15-13-16(21)8-10-18(15)22/h6,8,10-13,24H,2-5,7,9H2,1H3
InChIKeyLWQGTMICMRCDNM-UHFFFAOYSA-N
MW409.30 g/mol
LogP5.22
Rot. Bonds9

About 1-(5-bromo-2-fluorophenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one

1-(5-bromo-2-fluorophenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one (PubChem CID 135391614) has the molecular formula C20H22BrFO3 and a molecular weight of 409.30 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
PubChem CID135391614
Molecular FormulaC20H22BrFO3
Molecular Weight409.30 g/mol
Exact Mass408.07
IUPAC Name1-(5-bromo-2-fluorophenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
SMILESCOc1cc(CCCCC(=O)CCc2cc(Br)ccc2F)ccc1O
InChIInChI=1S/C20H22BrFO3/c1-25-20-12-14(6-11-19(20)24)4-2-3-5-17(23)9-7-15-13-16(21)8-10-18(15)22/h6,8,10-13,24H,2-5,7,9H2,1H3
InChIKeyLWQGTMICMRCDNM-UHFFFAOYSA-N
XLogP5.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.30
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)heptan-3-one
CID 45276919
1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,14-dione
CID 70011892
5-(4-hydroxy-3-methoxyphenyl)pentanamide
CID 66838422
8-(4-hydroxy-3-methoxyphenyl)octanoic acid
CID 25005890
4-(5-bromo-2-fluorophenyl)-1-methoxybutan-2-one
CID 62320547
ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one
CID 154645810
N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 60589869
4-(4-aminophenyl)-1-(5-bromo-2-fluorophenyl)butan-2-one
CID 116605593
CID 175936648
CID 175936648
6-(4-hydroxy-3-methoxyphenyl)-1-phenylhexane-2,4-dione
CID 24788998
4-(4-aminophenyl)-1-(5-bromo-2-methoxyphenyl)butan-2-one
CID 116605589
3-(5-bromo-2-fluorophenyl)-N'-methylpropanehydrazide
CID 116846409

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one (CID 135391614) is 1-(5-bromo-2-fluorophenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one is COc1cc(CCCCC(=O)CCc2cc(Br)ccc2F)ccc1O.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
The InChIKey is LWQGTMICMRCDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrFO3/c1-25-20-12-14(6-11-19(20)24)4-2-3-5-17(23)9-7-15-13-16(21)8-10-18(15)22/h6,8,10-13,24H,2-5,7,9H2,1H3.
What are the key properties of 1-(5-bromo-2-fluorophenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
1-(5-bromo-2-fluorophenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one has a molecular weight of 409.30 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one is sourced from PubChem (CID 135391614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).