methyl 2-(4-bromophenyl)-2-(8-chloro-2H-chromen-2-yl)-2-hydroxyacetate

C18H14BrClO4 — CID 172722208

IUPACmethyl 2-(4-bromophenyl)-2-(8-chloro-2H-chromen-2-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)(c1ccc(Br)cc1)C1C=Cc2cccc(Cl)c2O1
InChIInChI=1S/C18H14BrClO4/c1-23-17(21)18(22,12-6-8-13(19)9-7-12)15-10-5-11-3-2-4-14(20)16(11)24-15/h2-10,15,22H,1H3
InChIKeyGRADYTVDIYKVEX-UHFFFAOYSA-N
MW409.66 g/mol
LogP3.94
Rot. Bonds3

About methyl 2-(4-bromophenyl)-2-(8-chloro-2H-chromen-2-yl)-2-hydroxyacetate

methyl 2-(4-bromophenyl)-2-(8-chloro-2H-chromen-2-yl)-2-hydroxyacetate (PubChem CID 172722208) has the molecular formula C18H14BrClO4 and a molecular weight of 409.66 g/mol. Its IUPAC name is methyl 2-(4-bromophenyl)-2-(8-chloro-2H-chromen-2-yl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-(4-bromophenyl)-2-(8-chloro-2H-chromen-2-yl)-2-hydroxyacetate
PubChem CID172722208
Molecular FormulaC18H14BrClO4
Molecular Weight409.66 g/mol
Exact Mass407.98
IUPAC Namemethyl 2-(4-bromophenyl)-2-(8-chloro-2H-chromen-2-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)(c1ccc(Br)cc1)C1C=Cc2cccc(Cl)c2O1
InChIInChI=1S/C18H14BrClO4/c1-23-17(21)18(22,12-6-8-13(19)9-7-12)15-10-5-11-3-2-4-14(20)16(11)24-15/h2-10,15,22H,1H3
InChIKeyGRADYTVDIYKVEX-UHFFFAOYSA-N
XLogP3.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.66
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromophenyl)-2-(8-chloro-2H-chromen-2-yl)-2-hydroxyacetate?
The IUPAC name of methyl 2-(4-bromophenyl)-2-(8-chloro-2H-chromen-2-yl)-2-hydroxyacetate (CID 172722208) is methyl 2-(4-bromophenyl)-2-(8-chloro-2H-chromen-2-yl)-2-hydroxyacetate.
What is the SMILES notation for methyl 2-(4-bromophenyl)-2-(8-chloro-2H-chromen-2-yl)-2-hydroxyacetate?
The canonical SMILES for methyl 2-(4-bromophenyl)-2-(8-chloro-2H-chromen-2-yl)-2-hydroxyacetate is COC(=O)C(O)(c1ccc(Br)cc1)C1C=Cc2cccc(Cl)c2O1.
What is the InChIKey of methyl 2-(4-bromophenyl)-2-(8-chloro-2H-chromen-2-yl)-2-hydroxyacetate?
The InChIKey is GRADYTVDIYKVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClO4/c1-23-17(21)18(22,12-6-8-13(19)9-7-12)15-10-5-11-3-2-4-14(20)16(11)24-15/h2-10,15,22H,1H3.
What are the key properties of methyl 2-(4-bromophenyl)-2-(8-chloro-2H-chromen-2-yl)-2-hydroxyacetate?
methyl 2-(4-bromophenyl)-2-(8-chloro-2H-chromen-2-yl)-2-hydroxyacetate has a molecular weight of 409.66 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromophenyl)-2-(8-chloro-2H-chromen-2-yl)-2-hydroxyacetate is sourced from PubChem (CID 172722208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).