(4-bromophenyl)methyl 2,4-bis(4-bromophenyl)-4-oxobutanoate

C23H17Br3O3 — CID 102105842

IUPAC(4-bromophenyl)methyl 2,4-bis(4-bromophenyl)-4-oxobutanoate
SMILESO=C(CC(C(=O)OCc1ccc(Br)cc1)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C23H17Br3O3/c24-18-7-1-15(2-8-18)14-29-23(28)21(16-3-9-19(25)10-4-16)13-22(27)17-5-11-20(26)12-6-17/h1-12,21H,13-14H2
InChIKeyCSPJQYJQDKUMCA-UHFFFAOYSA-N
MW581.10 g/mol
LogP7.07
Rot. Bonds7

About (4-bromophenyl)methyl 2,4-bis(4-bromophenyl)-4-oxobutanoate

(4-bromophenyl)methyl 2,4-bis(4-bromophenyl)-4-oxobutanoate (PubChem CID 102105842) has the molecular formula C23H17Br3O3 and a molecular weight of 581.10 g/mol. Its IUPAC name is (4-bromophenyl)methyl 2,4-bis(4-bromophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 2,4-bis(4-bromophenyl)-4-oxobutanoate
PubChem CID102105842
Molecular FormulaC23H17Br3O3
Molecular Weight581.10 g/mol
Exact Mass577.87
IUPAC Name(4-bromophenyl)methyl 2,4-bis(4-bromophenyl)-4-oxobutanoate
SMILESO=C(CC(C(=O)OCc1ccc(Br)cc1)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C23H17Br3O3/c24-18-7-1-15(2-8-18)14-29-23(28)21(16-3-9-19(25)10-4-16)13-22(27)17-5-11-20(26)12-6-17/h1-12,21H,13-14H2
InChIKeyCSPJQYJQDKUMCA-UHFFFAOYSA-N
XLogP7.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.10
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromophenyl)methyl 2-(4-bromophenyl)-4-(4-methoxyphenyl)-4-oxobutanoate
CID 102105843
(4-bromophenyl)methyl 2-aminopropanoate
CID 79016894
propan-2-yl 4-[(4-bromobenzoyl)oxymethyl]benzoate
CID 1305384
(3R)-1-(4-bromophenyl)-4,4,4-trichloro-3-hydroxybutan-1-one
CID 766976
(4-bromophenyl)methyl 3-amino-2-hydroxypropanoate
CID 82824333
(4-bromophenyl)methyl hydrogen carbonate
CID 21123816
methyl 2-(4-bromophenyl)-4-(3-methylphenyl)-4-oxobutanoate
CID 3675113
(4-bromophenyl)methyl 2-amino-3-sulfanylpropanoate
CID 82824972
bis[(4-bromophenyl)methyl] butanedioate
CID 91729053
(2R)-2-amino-4-(4-bromophenyl)-4-oxobutanoic acid
CID 94771214
3-amino-1-(4-bromophenyl)-4-methoxybutan-1-one
CID 112629826
ethyl 2-(4-bromophenyl)butanoate
CID 57082745

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 2,4-bis(4-bromophenyl)-4-oxobutanoate?
The IUPAC name of (4-bromophenyl)methyl 2,4-bis(4-bromophenyl)-4-oxobutanoate (CID 102105842) is (4-bromophenyl)methyl 2,4-bis(4-bromophenyl)-4-oxobutanoate.
What is the SMILES notation for (4-bromophenyl)methyl 2,4-bis(4-bromophenyl)-4-oxobutanoate?
The canonical SMILES for (4-bromophenyl)methyl 2,4-bis(4-bromophenyl)-4-oxobutanoate is O=C(CC(C(=O)OCc1ccc(Br)cc1)c1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl 2,4-bis(4-bromophenyl)-4-oxobutanoate?
The InChIKey is CSPJQYJQDKUMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Br3O3/c24-18-7-1-15(2-8-18)14-29-23(28)21(16-3-9-19(25)10-4-16)13-22(27)17-5-11-20(26)12-6-17/h1-12,21H,13-14H2.
What are the key properties of (4-bromophenyl)methyl 2,4-bis(4-bromophenyl)-4-oxobutanoate?
(4-bromophenyl)methyl 2,4-bis(4-bromophenyl)-4-oxobutanoate has a molecular weight of 581.10 g/mol, XLogP of 7.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 2,4-bis(4-bromophenyl)-4-oxobutanoate is sourced from PubChem (CID 102105842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).