1-O-[(4-bromophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate

C18H25BrO4 — CID 91726044

IUPAC1-O-[(4-bromophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate
SMILESCCC(CC)(C(=O)OCc1ccc(Br)cc1)C(=O)OCC(C)C
InChIInChI=1S/C18H25BrO4/c1-5-18(6-2,16(20)22-11-13(3)4)17(21)23-12-14-7-9-15(19)10-8-14/h7-10,13H,5-6,11-12H2,1-4H3
InChIKeyACGXGDSSMKVNNQ-UHFFFAOYSA-N
MW385.30 g/mol
LogP4.50
Rot. Bonds8

About 1-O-[(4-bromophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate

1-O-[(4-bromophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate (PubChem CID 91726044) has the molecular formula C18H25BrO4 and a molecular weight of 385.30 g/mol. Its IUPAC name is 1-O-[(4-bromophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-[(4-bromophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate
PubChem CID91726044
Molecular FormulaC18H25BrO4
Molecular Weight385.30 g/mol
Exact Mass384.09
IUPAC Name1-O-[(4-bromophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate
SMILESCCC(CC)(C(=O)OCc1ccc(Br)cc1)C(=O)OCC(C)C
InChIInChI=1S/C18H25BrO4/c1-5-18(6-2,16(20)22-11-13(3)4)17(21)23-12-14-7-9-15(19)10-8-14/h7-10,13H,5-6,11-12H2,1-4H3
InChIKeyACGXGDSSMKVNNQ-UHFFFAOYSA-N
XLogP4.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-(4-bromophenyl)-3,5,5-trimethyldihydro-2H-pyran-2,4(3H)-dione
CID 4520355
(1S,5R,7Z,10R,13S)-5-(4-bromophenyl)-13-methoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one
CID 73356657
[5-(4-Bromophenyl)-6-oxo-2,3-dihydropyran-3-yl]methyl 2,2-dimethylpropanoate
CID 52948548
ethyl 3-(4-bromophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate
CID 54580663
4-Bromo-3-fluorobenzyl acetate
CID 68743748
6-(4-Bromophenyl)-5-ethyl-3,3-dimethyldihydro-2H-pyran-2,4(3H)-dione
CID 550736
3-(4-Bromophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione
CID 573671
4-Bromobenzyl acetate
CID 11107126
Succinic acid, 4-bromo-2,6-difluorobenzyl butyl ester
CID 91702931
Succinic acid, 4-bromo-2,6-difluorobenzyl pentyl ester
CID 91702932
Succinic acid, 4-bromo-2,6-difluorobenzyl hexyl ester
CID 91702933
Succinic acid, 4-bromo-2,6-difluorobenzyl heptyl ester
CID 91702934

Frequently Asked Questions

What is the IUPAC name of 1-O-[(4-bromophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate?
The IUPAC name of 1-O-[(4-bromophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate (CID 91726044) is 1-O-[(4-bromophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-[(4-bromophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-[(4-bromophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate is CCC(CC)(C(=O)OCc1ccc(Br)cc1)C(=O)OCC(C)C.
What is the InChIKey of 1-O-[(4-bromophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate?
The InChIKey is ACGXGDSSMKVNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrO4/c1-5-18(6-2,16(20)22-11-13(3)4)17(21)23-12-14-7-9-15(19)10-8-14/h7-10,13H,5-6,11-12H2,1-4H3.
What are the key properties of 1-O-[(4-bromophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate?
1-O-[(4-bromophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate has a molecular weight of 385.30 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(4-bromophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate is sourced from PubChem (CID 91726044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).