methyl 2,5-bis(5-bromothiophen-2-yl)-4-(formyloxymethyl)benzoate

C18H12Br2O4S2 — CID 58224297

IUPACmethyl 2,5-bis(5-bromothiophen-2-yl)-4-(formyloxymethyl)benzoate
SMILESCOC(=O)c1cc(-c2ccc(Br)s2)c(COC=O)cc1-c1ccc(Br)s1
InChIInChI=1S/C18H12Br2O4S2/c1-23-18(22)13-7-11(14-2-4-16(19)25-14)10(8-24-9-21)6-12(13)15-3-5-17(20)26-15/h2-7,9H,8H2,1H3
InChIKeyFMVHBSKSLJWSDP-UHFFFAOYSA-N
MW516.23 g/mol
LogP6.13
Rot. Bonds6

About methyl 2,5-bis(5-bromothiophen-2-yl)-4-(formyloxymethyl)benzoate

methyl 2,5-bis(5-bromothiophen-2-yl)-4-(formyloxymethyl)benzoate (PubChem CID 58224297) has the molecular formula C18H12Br2O4S2 and a molecular weight of 516.23 g/mol. Its IUPAC name is methyl 2,5-bis(5-bromothiophen-2-yl)-4-(formyloxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 2,5-bis(5-bromothiophen-2-yl)-4-(formyloxymethyl)benzoate
PubChem CID58224297
Molecular FormulaC18H12Br2O4S2
Molecular Weight516.23 g/mol
Exact Mass513.85
IUPAC Namemethyl 2,5-bis(5-bromothiophen-2-yl)-4-(formyloxymethyl)benzoate
SMILESCOC(=O)c1cc(-c2ccc(Br)s2)c(COC=O)cc1-c1ccc(Br)s1
InChIInChI=1S/C18H12Br2O4S2/c1-23-18(22)13-7-11(14-2-4-16(19)25-14)10(8-24-9-21)6-12(13)15-3-5-17(20)26-15/h2-7,9H,8H2,1H3
InChIKeyFMVHBSKSLJWSDP-UHFFFAOYSA-N
XLogP6.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.23
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,5-bis(5-bromothiophen-2-yl)-4-(formyloxymethyl)benzoate?
The IUPAC name of methyl 2,5-bis(5-bromothiophen-2-yl)-4-(formyloxymethyl)benzoate (CID 58224297) is methyl 2,5-bis(5-bromothiophen-2-yl)-4-(formyloxymethyl)benzoate.
What is the SMILES notation for methyl 2,5-bis(5-bromothiophen-2-yl)-4-(formyloxymethyl)benzoate?
The canonical SMILES for methyl 2,5-bis(5-bromothiophen-2-yl)-4-(formyloxymethyl)benzoate is COC(=O)c1cc(-c2ccc(Br)s2)c(COC=O)cc1-c1ccc(Br)s1.
What is the InChIKey of methyl 2,5-bis(5-bromothiophen-2-yl)-4-(formyloxymethyl)benzoate?
The InChIKey is FMVHBSKSLJWSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Br2O4S2/c1-23-18(22)13-7-11(14-2-4-16(19)25-14)10(8-24-9-21)6-12(13)15-3-5-17(20)26-15/h2-7,9H,8H2,1H3.
What are the key properties of methyl 2,5-bis(5-bromothiophen-2-yl)-4-(formyloxymethyl)benzoate?
methyl 2,5-bis(5-bromothiophen-2-yl)-4-(formyloxymethyl)benzoate has a molecular weight of 516.23 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-bis(5-bromothiophen-2-yl)-4-(formyloxymethyl)benzoate is sourced from PubChem (CID 58224297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).