diethyl 2,2-bis(4-bromophenoxy)propanedioate

C19H18Br2O6 — CID 154094216

IUPACdiethyl 2,2-bis(4-bromophenoxy)propanedioate
SMILESCCOC(=O)C(Oc1ccc(Br)cc1)(Oc1ccc(Br)cc1)C(=O)OCC
InChIInChI=1S/C19H18Br2O6/c1-3-24-17(22)19(18(23)25-4-2,26-15-9-5-13(20)6-10-15)27-16-11-7-14(21)8-12-16/h5-12H,3-4H2,1-2H3
InChIKeyCVUWIDHMPAIDPN-UHFFFAOYSA-N
MW502.16 g/mol
LogP4.49
Rot. Bonds8

About diethyl 2,2-bis(4-bromophenoxy)propanedioate

diethyl 2,2-bis(4-bromophenoxy)propanedioate (PubChem CID 154094216) has the molecular formula C19H18Br2O6 and a molecular weight of 502.16 g/mol. Its IUPAC name is diethyl 2,2-bis(4-bromophenoxy)propanedioate.

Molecular Properties

Compound Namediethyl 2,2-bis(4-bromophenoxy)propanedioate
PubChem CID154094216
Molecular FormulaC19H18Br2O6
Molecular Weight502.16 g/mol
Exact Mass499.95
IUPAC Namediethyl 2,2-bis(4-bromophenoxy)propanedioate
SMILESCCOC(=O)C(Oc1ccc(Br)cc1)(Oc1ccc(Br)cc1)C(=O)OCC
InChIInChI=1S/C19H18Br2O6/c1-3-24-17(22)19(18(23)25-4-2,26-15-9-5-13(20)6-10-15)27-16-11-7-14(21)8-12-16/h5-12H,3-4H2,1-2H3
InChIKeyCVUWIDHMPAIDPN-UHFFFAOYSA-N
XLogP4.49
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.16
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(4-chlorophenoxy)-3-ethoxy-3-oxopropanoic acid
CID 154167091
ethyl 2-amino-4-(4-bromophenoxy)-4-methylpentanoate
CID 116821214
ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate
CID 144556613
ethyl (2R)-2-amino-2-(4-bromophenyl)propanoate
CID 10730860
ethyl 2-(4-bromophenoxy)-3-methylbutanoate
CID 53269458
ethyl 2-(4-bromophenyl)-2-hydroxybutanoate
CID 62215036
diethyl 2-(4-bromophenyl)-2-(hydroxymethyl)propanedioate
CID 170992989
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023
3-(4-bromophenoxy)-3-hydroxybutanoic acid
CID 22751463
ethyl 3,3,3-trifluoro-2-(4-methoxyphenoxy)-2-(trifluoromethyl)propanoate
CID 13384242
ethyl 3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propanoate
CID 13384233
ethyl 3-(4-bromophenyl)-2,2-difluoro-3-hydroxybutanoate
CID 62397381

Frequently Asked Questions

What is the IUPAC name of diethyl 2,2-bis(4-bromophenoxy)propanedioate?
The IUPAC name of diethyl 2,2-bis(4-bromophenoxy)propanedioate (CID 154094216) is diethyl 2,2-bis(4-bromophenoxy)propanedioate.
What is the SMILES notation for diethyl 2,2-bis(4-bromophenoxy)propanedioate?
The canonical SMILES for diethyl 2,2-bis(4-bromophenoxy)propanedioate is CCOC(=O)C(Oc1ccc(Br)cc1)(Oc1ccc(Br)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2,2-bis(4-bromophenoxy)propanedioate?
The InChIKey is CVUWIDHMPAIDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Br2O6/c1-3-24-17(22)19(18(23)25-4-2,26-15-9-5-13(20)6-10-15)27-16-11-7-14(21)8-12-16/h5-12H,3-4H2,1-2H3.
What are the key properties of diethyl 2,2-bis(4-bromophenoxy)propanedioate?
diethyl 2,2-bis(4-bromophenoxy)propanedioate has a molecular weight of 502.16 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-bis(4-bromophenoxy)propanedioate is sourced from PubChem (CID 154094216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).