(4-bromophenyl)methyl 2-(4-bromophenyl)-4-(4-methoxyphenyl)-4-oxobutanoate

C24H20Br2O4 — CID 102105843

IUPAC(4-bromophenyl)methyl 2-(4-bromophenyl)-4-(4-methoxyphenyl)-4-oxobutanoate
SMILESCOc1ccc(C(=O)CC(C(=O)OCc2ccc(Br)cc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H20Br2O4/c1-29-21-12-6-18(7-13-21)23(27)14-22(17-4-10-20(26)11-5-17)24(28)30-15-16-2-8-19(25)9-3-16/h2-13,22H,14-15H2,1H3
InChIKeyPBQSMRBASLKNIV-UHFFFAOYSA-N
MW532.23 g/mol
LogP6.32
Rot. Bonds8

About (4-bromophenyl)methyl 2-(4-bromophenyl)-4-(4-methoxyphenyl)-4-oxobutanoate

(4-bromophenyl)methyl 2-(4-bromophenyl)-4-(4-methoxyphenyl)-4-oxobutanoate (PubChem CID 102105843) has the molecular formula C24H20Br2O4 and a molecular weight of 532.23 g/mol. Its IUPAC name is (4-bromophenyl)methyl 2-(4-bromophenyl)-4-(4-methoxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 2-(4-bromophenyl)-4-(4-methoxyphenyl)-4-oxobutanoate
PubChem CID102105843
Molecular FormulaC24H20Br2O4
Molecular Weight532.23 g/mol
Exact Mass529.97
IUPAC Name(4-bromophenyl)methyl 2-(4-bromophenyl)-4-(4-methoxyphenyl)-4-oxobutanoate
SMILESCOc1ccc(C(=O)CC(C(=O)OCc2ccc(Br)cc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H20Br2O4/c1-29-21-12-6-18(7-13-21)23(27)14-22(17-4-10-20(26)11-5-17)24(28)30-15-16-2-8-19(25)9-3-16/h2-13,22H,14-15H2,1H3
InChIKeyPBQSMRBASLKNIV-UHFFFAOYSA-N
XLogP6.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.23
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromophenyl)methyl 2,4-bis(4-bromophenyl)-4-oxobutanoate
CID 102105842
(3S)-3-(4-bromoanilino)-3-(4-bromophenyl)-1-(4-methoxyphenyl)propan-1-one
CID 100817110
(3S)-1-(4-bromophenyl)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propan-1-one
CID 94844105
3-(4-bromoanilino)-1-(4-ethylphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 584014
1-bromo-4-(4-bromophenyl)-3-(4-methoxyphenyl)butan-2-one
CID 86650847
(4-bromophenyl)methyl 4-[(4-methoxybenzoyl)amino]benzoate
CID 1214009
(2R)-4-(4-bromophenyl)-2-[(4-methoxyphenyl)methylazaniumyl]-4-oxobutanoate
CID 7021289
(3R)-3-(4-methoxyphenyl)-1-phenylpentane-1,4-dione
CID 23661145
1-(4-methoxyphenyl)-2-(4-propan-2-ylphenyl)ethanone
CID 62622412
1-(2-aminophenyl)-2-(4-methoxyphenyl)-4-phenylbutane-1,4-dione
CID 177441445
2-(4-bromophenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]acetamide
CID 108798758
(2S,3R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanenitrile
CID 1270321

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 2-(4-bromophenyl)-4-(4-methoxyphenyl)-4-oxobutanoate?
The IUPAC name of (4-bromophenyl)methyl 2-(4-bromophenyl)-4-(4-methoxyphenyl)-4-oxobutanoate (CID 102105843) is (4-bromophenyl)methyl 2-(4-bromophenyl)-4-(4-methoxyphenyl)-4-oxobutanoate.
What is the SMILES notation for (4-bromophenyl)methyl 2-(4-bromophenyl)-4-(4-methoxyphenyl)-4-oxobutanoate?
The canonical SMILES for (4-bromophenyl)methyl 2-(4-bromophenyl)-4-(4-methoxyphenyl)-4-oxobutanoate is COc1ccc(C(=O)CC(C(=O)OCc2ccc(Br)cc2)c2ccc(Br)cc2)cc1.
What is the InChIKey of (4-bromophenyl)methyl 2-(4-bromophenyl)-4-(4-methoxyphenyl)-4-oxobutanoate?
The InChIKey is PBQSMRBASLKNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Br2O4/c1-29-21-12-6-18(7-13-21)23(27)14-22(17-4-10-20(26)11-5-17)24(28)30-15-16-2-8-19(25)9-3-16/h2-13,22H,14-15H2,1H3.
What are the key properties of (4-bromophenyl)methyl 2-(4-bromophenyl)-4-(4-methoxyphenyl)-4-oxobutanoate?
(4-bromophenyl)methyl 2-(4-bromophenyl)-4-(4-methoxyphenyl)-4-oxobutanoate has a molecular weight of 532.23 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 2-(4-bromophenyl)-4-(4-methoxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 102105843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).