ditert-butyl 2-bromo-5-(methoxymethyl)benzene-1,4-dicarboxylate

C18H25BrO5 — CID 156759792

IUPACditert-butyl 2-bromo-5-(methoxymethyl)benzene-1,4-dicarboxylate
SMILESCOCc1cc(C(=O)OC(C)(C)C)c(Br)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25BrO5/c1-17(2,3)23-15(20)12-9-14(19)13(8-11(12)10-22-7)16(21)24-18(4,5)6/h8-9H,10H2,1-7H3
InChIKeyAGIZPVPQCRLKIU-UHFFFAOYSA-N
MW401.30 g/mol
LogP4.51
Rot. Bonds4

About ditert-butyl 2-bromo-5-(methoxymethyl)benzene-1,4-dicarboxylate

ditert-butyl 2-bromo-5-(methoxymethyl)benzene-1,4-dicarboxylate (PubChem CID 156759792) has the molecular formula C18H25BrO5 and a molecular weight of 401.30 g/mol. Its IUPAC name is ditert-butyl 2-bromo-5-(methoxymethyl)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-bromo-5-(methoxymethyl)benzene-1,4-dicarboxylate
PubChem CID156759792
Molecular FormulaC18H25BrO5
Molecular Weight401.30 g/mol
Exact Mass400.09
IUPAC Nameditert-butyl 2-bromo-5-(methoxymethyl)benzene-1,4-dicarboxylate
SMILESCOCc1cc(C(=O)OC(C)(C)C)c(Br)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25BrO5/c1-17(2,3)23-15(20)12-9-14(19)13(8-11(12)10-22-7)16(21)24-18(4,5)6/h8-9H,10H2,1-7H3
InChIKeyAGIZPVPQCRLKIU-UHFFFAOYSA-N
XLogP4.51
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ditert-butyl 2-(methoxymethyl)-5-[(Z)-prop-1-enyl]benzene-1,4-dicarboxylate
CID 166708696
ditert-butyl 2-bromo-5-prop-1-enylbenzene-1,4-dicarboxylate
CID 156782655
2-O-tert-butyl 1-O-ethyl 4,5-dibromobenzene-1,2-dicarboxylate
CID 23502195
4,5-dibromo-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;ethane
CID 69126153
tert-butyl 2-bromo-5-chlorobenzoate
CID 59447603
tert-butyl 3,5-dibromo-2-hydroxybenzoate
CID 15931183
methyl 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 146273918
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
tert-butyl 4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 138756988
tert-butyl N-[7-bromo-2-(methoxymethyl)naphthalen-1-yl]carbamate
CID 162527661
bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,5-dibromobenzene-1,4-dicarboxylate
CID 58473536
tert-butyl 3,5-dibromo-4-methylbenzoate
CID 118703544

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-bromo-5-(methoxymethyl)benzene-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 2-bromo-5-(methoxymethyl)benzene-1,4-dicarboxylate (CID 156759792) is ditert-butyl 2-bromo-5-(methoxymethyl)benzene-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-bromo-5-(methoxymethyl)benzene-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 2-bromo-5-(methoxymethyl)benzene-1,4-dicarboxylate is COCc1cc(C(=O)OC(C)(C)C)c(Br)cc1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-bromo-5-(methoxymethyl)benzene-1,4-dicarboxylate?
The InChIKey is AGIZPVPQCRLKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrO5/c1-17(2,3)23-15(20)12-9-14(19)13(8-11(12)10-22-7)16(21)24-18(4,5)6/h8-9H,10H2,1-7H3.
What are the key properties of ditert-butyl 2-bromo-5-(methoxymethyl)benzene-1,4-dicarboxylate?
ditert-butyl 2-bromo-5-(methoxymethyl)benzene-1,4-dicarboxylate has a molecular weight of 401.30 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-bromo-5-(methoxymethyl)benzene-1,4-dicarboxylate is sourced from PubChem (CID 156759792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).