dimethyl 6-(4-bromophenyl)-2,2-dimethylchromene-7,8-dicarboxylate

C21H19BrO5 — CID 15442477

IUPACdimethyl 6-(4-bromophenyl)-2,2-dimethylchromene-7,8-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)cc2)cc2c(c1C(=O)OC)OC(C)(C)C=C2
InChIInChI=1S/C21H19BrO5/c1-21(2)10-9-13-11-15(12-5-7-14(22)8-6-12)16(19(23)25-3)17(18(13)27-21)20(24)26-4/h5-11H,1-4H3
InChIKeyHPSRZCZCZCWJCV-UHFFFAOYSA-N
MW431.28 g/mol
LogP4.87
Rot. Bonds3

About dimethyl 6-(4-bromophenyl)-2,2-dimethylchromene-7,8-dicarboxylate

dimethyl 6-(4-bromophenyl)-2,2-dimethylchromene-7,8-dicarboxylate (PubChem CID 15442477) has the molecular formula C21H19BrO5 and a molecular weight of 431.28 g/mol. Its IUPAC name is dimethyl 6-(4-bromophenyl)-2,2-dimethylchromene-7,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-(4-bromophenyl)-2,2-dimethylchromene-7,8-dicarboxylate
PubChem CID15442477
Molecular FormulaC21H19BrO5
Molecular Weight431.28 g/mol
Exact Mass430.04
IUPAC Namedimethyl 6-(4-bromophenyl)-2,2-dimethylchromene-7,8-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)cc2)cc2c(c1C(=O)OC)OC(C)(C)C=C2
InChIInChI=1S/C21H19BrO5/c1-21(2)10-9-13-11-15(12-5-7-14(22)8-6-12)16(19(23)25-3)17(18(13)27-21)20(24)26-4/h5-11H,1-4H3
InChIKeyHPSRZCZCZCWJCV-UHFFFAOYSA-N
XLogP4.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 6-(4-bromophenyl)-2,2-dimethylchromene-7,8-dicarboxylate?
The IUPAC name of dimethyl 6-(4-bromophenyl)-2,2-dimethylchromene-7,8-dicarboxylate (CID 15442477) is dimethyl 6-(4-bromophenyl)-2,2-dimethylchromene-7,8-dicarboxylate.
What is the SMILES notation for dimethyl 6-(4-bromophenyl)-2,2-dimethylchromene-7,8-dicarboxylate?
The canonical SMILES for dimethyl 6-(4-bromophenyl)-2,2-dimethylchromene-7,8-dicarboxylate is COC(=O)c1c(-c2ccc(Br)cc2)cc2c(c1C(=O)OC)OC(C)(C)C=C2.
What is the InChIKey of dimethyl 6-(4-bromophenyl)-2,2-dimethylchromene-7,8-dicarboxylate?
The InChIKey is HPSRZCZCZCWJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrO5/c1-21(2)10-9-13-11-15(12-5-7-14(22)8-6-12)16(19(23)25-3)17(18(13)27-21)20(24)26-4/h5-11H,1-4H3.
What are the key properties of dimethyl 6-(4-bromophenyl)-2,2-dimethylchromene-7,8-dicarboxylate?
dimethyl 6-(4-bromophenyl)-2,2-dimethylchromene-7,8-dicarboxylate has a molecular weight of 431.28 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-(4-bromophenyl)-2,2-dimethylchromene-7,8-dicarboxylate is sourced from PubChem (CID 15442477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).