methyl 3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate

C21H23BrO4 — CID 145014303

IUPACmethyl 3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1ccc2c(c1)CC(c1ccc(Br)cc1)C(OC)O2
InChIInChI=1S/C21H23BrO4/c1-13(20(23)24-2)10-14-4-9-19-16(11-14)12-18(21(25-3)26-19)15-5-7-17(22)8-6-15/h4-9,11,13,18,21H,10,12H2,1-3H3
InChIKeyMJHJGYOUPPOVIZ-UHFFFAOYSA-N
MW419.32 g/mol
LogP4.49
Rot. Bonds5

About methyl 3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate

methyl 3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate (PubChem CID 145014303) has the molecular formula C21H23BrO4 and a molecular weight of 419.32 g/mol. Its IUPAC name is methyl 3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate
PubChem CID145014303
Molecular FormulaC21H23BrO4
Molecular Weight419.32 g/mol
Exact Mass418.08
IUPAC Namemethyl 3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1ccc2c(c1)CC(c1ccc(Br)cc1)C(OC)O2
InChIInChI=1S/C21H23BrO4/c1-13(20(23)24-2)10-14-4-9-19-16(11-14)12-18(21(25-3)26-19)15-5-7-17(22)8-6-15/h4-9,11,13,18,21H,10,12H2,1-3H3
InChIKeyMJHJGYOUPPOVIZ-UHFFFAOYSA-N
XLogP4.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate with MolForge

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Related Compounds

methyl (2S,3R)-3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-3-cyclopropyl-2-methylpropanoate
CID 118906360
methyl 3-[3-(4-bromophenyl)-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate
CID 145014309
methyl (2R)-2-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propanoate
CID 159670756
methyl 3-[2-(3-formyl-4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
CID 145016023
3-(4-bromophenyl)-6-(2-methylpropyl)-3,4-dihydro-2H-chromene
CID 166773484
methyl 3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-2-methoxy-3,4-dihydro-2H-chromen-6-yl]propanoate
CID 118864013
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl 5-(bromomethyl)-2,3-dihydro-1-benzofuran-2-carboxylate
CID 88990215
methyl 3-(4-bromophenyl)-2-(propan-2-ylamino)propanoate
CID 140629616
methyl 2-[(4-bromophenyl)methyl-methylamino]propanoate
CID 60705767
methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate
CID 97184757
methyl 3-(4-bromophenyl)-2-[(2-methoxyacetyl)amino]propanoate
CID 123945198

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate?
The IUPAC name of methyl 3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate (CID 145014303) is methyl 3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate is COC(=O)C(C)Cc1ccc2c(c1)CC(c1ccc(Br)cc1)C(OC)O2.
What is the InChIKey of methyl 3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate?
The InChIKey is MJHJGYOUPPOVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrO4/c1-13(20(23)24-2)10-14-4-9-19-16(11-14)12-18(21(25-3)26-19)15-5-7-17(22)8-6-15/h4-9,11,13,18,21H,10,12H2,1-3H3.
What are the key properties of methyl 3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate?
methyl 3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate has a molecular weight of 419.32 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate is sourced from PubChem (CID 145014303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).