ditert-butyl 2-bromo-5-prop-1-enylbenzene-1,4-dicarboxylate

C19H25BrO4 — CID 156782655

IUPACditert-butyl 2-bromo-5-prop-1-enylbenzene-1,4-dicarboxylate
SMILESCC=Cc1cc(C(=O)OC(C)(C)C)c(Br)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C19H25BrO4/c1-8-9-12-10-14(17(22)24-19(5,6)7)15(20)11-13(12)16(21)23-18(2,3)4/h8-11H,1-7H3
InChIKeyFVEKUZJKJFPHGN-UHFFFAOYSA-N
MW397.31 g/mol
LogP5.39
Rot. Bonds3

About ditert-butyl 2-bromo-5-prop-1-enylbenzene-1,4-dicarboxylate

ditert-butyl 2-bromo-5-prop-1-enylbenzene-1,4-dicarboxylate (PubChem CID 156782655) has the molecular formula C19H25BrO4 and a molecular weight of 397.31 g/mol. Its IUPAC name is ditert-butyl 2-bromo-5-prop-1-enylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-bromo-5-prop-1-enylbenzene-1,4-dicarboxylate
PubChem CID156782655
Molecular FormulaC19H25BrO4
Molecular Weight397.31 g/mol
Exact Mass396.09
IUPAC Nameditert-butyl 2-bromo-5-prop-1-enylbenzene-1,4-dicarboxylate
SMILESCC=Cc1cc(C(=O)OC(C)(C)C)c(Br)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C19H25BrO4/c1-8-9-12-10-14(17(22)24-19(5,6)7)15(20)11-13(12)16(21)23-18(2,3)4/h8-11H,1-7H3
InChIKeyFVEKUZJKJFPHGN-UHFFFAOYSA-N
XLogP5.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.31
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ditert-butyl 2-bromo-5-prop-1-enylbenzene-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ditert-butyl 2-(methoxymethyl)-5-[(Z)-prop-1-enyl]benzene-1,4-dicarboxylate
CID 166708696
ditert-butyl 2-bromo-5-(methoxymethyl)benzene-1,4-dicarboxylate
CID 156759792
4,5-dibromo-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;ethane
CID 69126153
tert-butyl 3,5-dibromo-4-methylbenzoate
CID 118703544
tert-butyl 3-bromo-4-formylbenzoate
CID 86076284
2-O-tert-butyl 1-O-ethyl 4,5-dibromobenzene-1,2-dicarboxylate
CID 23502195
tert-butyl 2-bromo-5-chlorobenzoate
CID 59447603
ditert-butyl 2-chloro-5-formylbenzene-1,4-dicarboxylate
CID 156759780
tert-butyl 3,5-dibromo-2-hydroxybenzoate
CID 15931183
ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
ditert-butyl 2-(difluoromethyl)-5-formylbenzene-1,4-dicarboxylate
CID 156759788

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-bromo-5-prop-1-enylbenzene-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 2-bromo-5-prop-1-enylbenzene-1,4-dicarboxylate (CID 156782655) is ditert-butyl 2-bromo-5-prop-1-enylbenzene-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-bromo-5-prop-1-enylbenzene-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 2-bromo-5-prop-1-enylbenzene-1,4-dicarboxylate is CC=Cc1cc(C(=O)OC(C)(C)C)c(Br)cc1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-bromo-5-prop-1-enylbenzene-1,4-dicarboxylate?
The InChIKey is FVEKUZJKJFPHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrO4/c1-8-9-12-10-14(17(22)24-19(5,6)7)15(20)11-13(12)16(21)23-18(2,3)4/h8-11H,1-7H3.
What are the key properties of ditert-butyl 2-bromo-5-prop-1-enylbenzene-1,4-dicarboxylate?
ditert-butyl 2-bromo-5-prop-1-enylbenzene-1,4-dicarboxylate has a molecular weight of 397.31 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-bromo-5-prop-1-enylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 156782655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).