methyl 2-(3-bromophenyl)-2-(8-chloro-2H-chromen-2-yl)-2-hydroxyacetate

C18H14BrClO4 — CID 172698425

IUPACmethyl 2-(3-bromophenyl)-2-(8-chloro-2H-chromen-2-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)(c1cccc(Br)c1)C1C=Cc2cccc(Cl)c2O1
InChIInChI=1S/C18H14BrClO4/c1-23-17(21)18(22,12-5-3-6-13(19)10-12)15-9-8-11-4-2-7-14(20)16(11)24-15/h2-10,15,22H,1H3
InChIKeyCQBYJDJJGADLHR-UHFFFAOYSA-N
MW409.66 g/mol
LogP3.94
Rot. Bonds3

About methyl 2-(3-bromophenyl)-2-(8-chloro-2H-chromen-2-yl)-2-hydroxyacetate

methyl 2-(3-bromophenyl)-2-(8-chloro-2H-chromen-2-yl)-2-hydroxyacetate (PubChem CID 172698425) has the molecular formula C18H14BrClO4 and a molecular weight of 409.66 g/mol. Its IUPAC name is methyl 2-(3-bromophenyl)-2-(8-chloro-2H-chromen-2-yl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-(3-bromophenyl)-2-(8-chloro-2H-chromen-2-yl)-2-hydroxyacetate
PubChem CID172698425
Molecular FormulaC18H14BrClO4
Molecular Weight409.66 g/mol
Exact Mass407.98
IUPAC Namemethyl 2-(3-bromophenyl)-2-(8-chloro-2H-chromen-2-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)(c1cccc(Br)c1)C1C=Cc2cccc(Cl)c2O1
InChIInChI=1S/C18H14BrClO4/c1-23-17(21)18(22,12-5-3-6-13(19)10-12)15-9-8-11-4-2-7-14(20)16(11)24-15/h2-10,15,22H,1H3
InChIKeyCQBYJDJJGADLHR-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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Related Compounds

methyl 2-(4-bromophenyl)-2-(8-chloro-2H-chromen-2-yl)-2-hydroxyacetate
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methyl 2-(5-bromo-2H-chromen-2-yl)-2-hydroxy-2-phenylacetate
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methyl (2S)-2-(3-bromophenyl)-2,3,3,3-tetrafluoropropanoate
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methyl 2-(3-bromophenyl)-2-(ethylamino)propanoate
CID 60788201
methyl 4-amino-2-(3-bromophenyl)-2-methylbutanoate
CID 158531044
methyl 4-bromo-2-(3-bromophenyl)-2-methylbutanoate
CID 171077124
methyl 2-(3-bromophenyl)-2-(cyclohexylamino)propanoate
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2-(3-bromophenyl)-2,3-dimethylbutanoyl chloride
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2-(3-bromophenyl)-3-methoxy-2-(methoxymethyl)propanoic acid
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methyl 2-(3-bromophenyl)-2-(2-methylanilino)propanoate
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methyl 2-[(3-bromobenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate
CID 21204889

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromophenyl)-2-(8-chloro-2H-chromen-2-yl)-2-hydroxyacetate?
The IUPAC name of methyl 2-(3-bromophenyl)-2-(8-chloro-2H-chromen-2-yl)-2-hydroxyacetate (CID 172698425) is methyl 2-(3-bromophenyl)-2-(8-chloro-2H-chromen-2-yl)-2-hydroxyacetate.
What is the SMILES notation for methyl 2-(3-bromophenyl)-2-(8-chloro-2H-chromen-2-yl)-2-hydroxyacetate?
The canonical SMILES for methyl 2-(3-bromophenyl)-2-(8-chloro-2H-chromen-2-yl)-2-hydroxyacetate is COC(=O)C(O)(c1cccc(Br)c1)C1C=Cc2cccc(Cl)c2O1.
What is the InChIKey of methyl 2-(3-bromophenyl)-2-(8-chloro-2H-chromen-2-yl)-2-hydroxyacetate?
The InChIKey is CQBYJDJJGADLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClO4/c1-23-17(21)18(22,12-5-3-6-13(19)10-12)15-9-8-11-4-2-7-14(20)16(11)24-15/h2-10,15,22H,1H3.
What are the key properties of methyl 2-(3-bromophenyl)-2-(8-chloro-2H-chromen-2-yl)-2-hydroxyacetate?
methyl 2-(3-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-(3-bromophenyl)-2-(8-chloro-2H-chromen-2-yl)-2-hydroxyacetate is sourced from PubChem (CID 172698425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).