dimethyl 4-[[3-[[3,4-bis(methoxycarbonyl)phenyl]methoxy]-5-(bromomethyl)phenoxy]methyl]benzene-1,2-dicarboxylate

C29H27BrO10 — CID 23255606

IUPACdimethyl 4-[[3-[[3,4-bis(methoxycarbonyl)phenyl]methoxy]-5-(bromomethyl)phenoxy]methyl]benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(COc2cc(CBr)cc(OCc3ccc(C(=O)OC)c(C(=O)OC)c3)c2)cc1C(=O)OC
InChIInChI=1S/C29H27BrO10/c1-35-26(31)22-7-5-17(11-24(22)28(33)37-3)15-39-20-9-19(14-30)10-21(13-20)40-16-18-6-8-23(27(32)36-2)25(12-18)29(34)38-4/h5-13H,14-16H2,1-4H3
InChIKeyDYRZAJWPRORKJG-UHFFFAOYSA-N
MW615.43 g/mol
LogP4.89
Rot. Bonds11

About dimethyl 4-[[3-[[3,4-bis(methoxycarbonyl)phenyl]methoxy]-5-(bromomethyl)phenoxy]methyl]benzene-1,2-dicarboxylate

dimethyl 4-[[3-[[3,4-bis(methoxycarbonyl)phenyl]methoxy]-5-(bromomethyl)phenoxy]methyl]benzene-1,2-dicarboxylate (PubChem CID 23255606) has the molecular formula C29H27BrO10 and a molecular weight of 615.43 g/mol. Its IUPAC name is dimethyl 4-[[3-[[3,4-bis(methoxycarbonyl)phenyl]methoxy]-5-(bromomethyl)phenoxy]methyl]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[[3-[[3,4-bis(methoxycarbonyl)phenyl]methoxy]-5-(bromomethyl)phenoxy]methyl]benzene-1,2-dicarboxylate
PubChem CID23255606
Molecular FormulaC29H27BrO10
Molecular Weight615.43 g/mol
Exact Mass614.08
IUPAC Namedimethyl 4-[[3-[[3,4-bis(methoxycarbonyl)phenyl]methoxy]-5-(bromomethyl)phenoxy]methyl]benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(COc2cc(CBr)cc(OCc3ccc(C(=O)OC)c(C(=O)OC)c3)c2)cc1C(=O)OC
InChIInChI=1S/C29H27BrO10/c1-35-26(31)22-7-5-17(11-24(22)28(33)37-3)15-39-20-9-19(14-30)10-21(13-20)40-16-18-6-8-23(27(32)36-2)25(12-18)29(34)38-4/h5-13H,14-16H2,1-4H3
InChIKeyDYRZAJWPRORKJG-UHFFFAOYSA-N
XLogP4.89
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.43
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze dimethyl 4-[[3-[[3,4-bis(methoxycarbonyl)phenyl]methoxy]-5-(bromomethyl)phenoxy]methyl]benzene-1,2-dicarboxylate with MolForge

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Related Compounds

methyl 5-(bromomethyl)-2-(3-bromopropanoyl)benzoate
CID 134649888
methyl 5-(bromomethyl)-2-methylbenzoate
CID 86212244
ethane;methyl 2,5-bis(bromomethyl)benzoate
CID 144791085
methyl 4-[(3-bromo-5-fluorophenoxy)methyl]-2-fluorobenzoate
CID 106698474
methyl 4-(bromomethyl)-2-chlorobenzoate
CID 22072833
methyl 2-amino-4-(phenoxymethyl)benzoate;hydrochloride
CID 68962145
methyl 3-bromo-2,5-bis(bromomethyl)benzoate
CID 170075524
methyl 4-[(3-bromo-4-methoxyphenyl)methoxy]benzoate
CID 60673471
methyl 2-acetyl-5-[(4-chlorophenyl)methoxy]benzoate
CID 91864100
methyl 3-bromo-5-(bromomethyl)-2-ethoxybenzoate
CID 146456843
methyl 2-amino-5-[(4-methoxyphenyl)methoxy]benzoate
CID 61305630
dimethyl 4-[(4-cyanophenyl)methoxymethyl]benzene-1,2-dicarboxylate
CID 167276284

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[[3-[[3,4-bis(methoxycarbonyl)phenyl]methoxy]-5-(bromomethyl)phenoxy]methyl]benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-[[3-[[3,4-bis(methoxycarbonyl)phenyl]methoxy]-5-(bromomethyl)phenoxy]methyl]benzene-1,2-dicarboxylate (CID 23255606) is dimethyl 4-[[3-[[3,4-bis(methoxycarbonyl)phenyl]methoxy]-5-(bromomethyl)phenoxy]methyl]benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-[[3-[[3,4-bis(methoxycarbonyl)phenyl]methoxy]-5-(bromomethyl)phenoxy]methyl]benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-[[3-[[3,4-bis(methoxycarbonyl)phenyl]methoxy]-5-(bromomethyl)phenoxy]methyl]benzene-1,2-dicarboxylate is COC(=O)c1ccc(COc2cc(CBr)cc(OCc3ccc(C(=O)OC)c(C(=O)OC)c3)c2)cc1C(=O)OC.
What is the InChIKey of dimethyl 4-[[3-[[3,4-bis(methoxycarbonyl)phenyl]methoxy]-5-(bromomethyl)phenoxy]methyl]benzene-1,2-dicarboxylate?
The InChIKey is DYRZAJWPRORKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrO10/c1-35-26(31)22-7-5-17(11-24(22)28(33)37-3)15-39-20-9-19(14-30)10-21(13-20)40-16-18-6-8-23(27(32)36-2)25(12-18)29(34)38-4/h5-13H,14-16H2,1-4H3.
What are the key properties of dimethyl 4-[[3-[[3,4-bis(methoxycarbonyl)phenyl]methoxy]-5-(bromomethyl)phenoxy]methyl]benzene-1,2-dicarboxylate?
dimethyl 4-[[3-[[3,4-bis(methoxycarbonyl)phenyl]methoxy]-5-(bromomethyl)phenoxy]methyl]benzene-1,2-dicarboxylate has a molecular weight of 615.43 g/mol, XLogP of 4.89, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[[3-[[3,4-bis(methoxycarbonyl)phenyl]methoxy]-5-(bromomethyl)phenoxy]methyl]benzene-1,2-dicarboxylate is sourced from PubChem (CID 23255606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).