1-O-(4-bromo-2-methoxyphenyl) 5-O-(2-fluorophenyl) pentanedioate

C18H16BrFO5 — CID 91692740

IUPAC1-O-(4-bromo-2-methoxyphenyl) 5-O-(2-fluorophenyl) pentanedioate
SMILESCOc1cc(Br)ccc1OC(=O)CCCC(=O)Oc1ccccc1F
InChIInChI=1S/C18H16BrFO5/c1-23-16-11-12(19)9-10-15(16)25-18(22)8-4-7-17(21)24-14-6-3-2-5-13(14)20/h2-3,5-6,9-11H,4,7-8H2,1H3
InChIKeyKFQSWCAOTWPLHN-UHFFFAOYSA-N
MW411.22 g/mol
LogP4.28
Rot. Bonds7

About 1-O-(4-bromo-2-methoxyphenyl) 5-O-(2-fluorophenyl) pentanedioate

1-O-(4-bromo-2-methoxyphenyl) 5-O-(2-fluorophenyl) pentanedioate (PubChem CID 91692740) has the molecular formula C18H16BrFO5 and a molecular weight of 411.22 g/mol. Its IUPAC name is 1-O-(4-bromo-2-methoxyphenyl) 5-O-(2-fluorophenyl) pentanedioate.

Molecular Properties

Compound Name1-O-(4-bromo-2-methoxyphenyl) 5-O-(2-fluorophenyl) pentanedioate
PubChem CID91692740
Molecular FormulaC18H16BrFO5
Molecular Weight411.22 g/mol
Exact Mass410.02
IUPAC Name1-O-(4-bromo-2-methoxyphenyl) 5-O-(2-fluorophenyl) pentanedioate
SMILESCOc1cc(Br)ccc1OC(=O)CCCC(=O)Oc1ccccc1F
InChIInChI=1S/C18H16BrFO5/c1-23-16-11-12(19)9-10-15(16)25-18(22)8-4-7-17(21)24-14-6-3-2-5-13(14)20/h2-3,5-6,9-11H,4,7-8H2,1H3
InChIKeyKFQSWCAOTWPLHN-UHFFFAOYSA-N
XLogP4.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.22
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(2-fluorophenyl) hexanedioate
CID 91704928
5-O-(2-chloro-6-fluorophenyl) 1-O-(2-methoxyphenyl) pentanedioate
CID 91712401
(4-bromo-2-heptanoyloxyphenyl) heptanoate
CID 90031668
1-O-(2-fluorophenyl) 5-O-naphthalen-1-yl pentanedioate
CID 91718911
1-O-butyl 5-O-(2-fluorophenyl) pentanedioate
CID 91709020
5-O-(2-chloro-5-methylphenyl) 1-O-(2-fluorophenyl) pentanedioate
CID 91692766
(2-fluorophenyl) 5-bromo-2-fluorobenzoate
CID 78777005
(4-bromo-2-fluorophenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 55456037
methyl 4-(4-bromo-2-fluorophenoxy)butanoate
CID 43378172
(5-bromo-2-methoxyphenyl) propanoate
CID 174969176
5-O-(2-fluorophenyl) 1-O-(4-methylpentyl) pentanedioate
CID 91706802
5-O-(2-fluorophenyl) 1-O-(5-methoxy-3-methylpentyl) pentanedioate
CID 91705604

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-bromo-2-methoxyphenyl) 5-O-(2-fluorophenyl) pentanedioate?
The IUPAC name of 1-O-(4-bromo-2-methoxyphenyl) 5-O-(2-fluorophenyl) pentanedioate (CID 91692740) is 1-O-(4-bromo-2-methoxyphenyl) 5-O-(2-fluorophenyl) pentanedioate.
What is the SMILES notation for 1-O-(4-bromo-2-methoxyphenyl) 5-O-(2-fluorophenyl) pentanedioate?
The canonical SMILES for 1-O-(4-bromo-2-methoxyphenyl) 5-O-(2-fluorophenyl) pentanedioate is COc1cc(Br)ccc1OC(=O)CCCC(=O)Oc1ccccc1F.
What is the InChIKey of 1-O-(4-bromo-2-methoxyphenyl) 5-O-(2-fluorophenyl) pentanedioate?
The InChIKey is KFQSWCAOTWPLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFO5/c1-23-16-11-12(19)9-10-15(16)25-18(22)8-4-7-17(21)24-14-6-3-2-5-13(14)20/h2-3,5-6,9-11H,4,7-8H2,1H3.
What are the key properties of 1-O-(4-bromo-2-methoxyphenyl) 5-O-(2-fluorophenyl) pentanedioate?
1-O-(4-bromo-2-methoxyphenyl) 5-O-(2-fluorophenyl) pentanedioate has a molecular weight of 411.22 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-bromo-2-methoxyphenyl) 5-O-(2-fluorophenyl) pentanedioate is sourced from PubChem (CID 91692740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).