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

C20H21BrO3 — CID 145014309

IUPACmethyl 3-[3-(4-bromophenyl)-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1ccc2c(c1)CC(c1ccc(Br)cc1)CO2
InChIInChI=1S/C20H21BrO3/c1-13(20(22)23-2)9-14-3-8-19-16(10-14)11-17(12-24-19)15-4-6-18(21)7-5-15/h3-8,10,13,17H,9,11-12H2,1-2H3
InChIKeyBFVUNRHSGJULHN-UHFFFAOYSA-N
MW389.29 g/mol
LogP4.52
Rot. Bonds4

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

methyl 3-[3-(4-bromophenyl)-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate (PubChem CID 145014309) has the molecular formula C20H21BrO3 and a molecular weight of 389.29 g/mol. Its IUPAC name is methyl 3-[3-(4-bromophenyl)-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-bromophenyl)-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate
PubChem CID145014309
Molecular FormulaC20H21BrO3
Molecular Weight389.29 g/mol
Exact Mass388.07
IUPAC Namemethyl 3-[3-(4-bromophenyl)-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1ccc2c(c1)CC(c1ccc(Br)cc1)CO2
InChIInChI=1S/C20H21BrO3/c1-13(20(22)23-2)9-14-3-8-19-16(10-14)11-17(12-24-19)15-4-6-18(21)7-5-15/h3-8,10,13,17H,9,11-12H2,1-2H3
InChIKeyBFVUNRHSGJULHN-UHFFFAOYSA-N
XLogP4.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromophenyl)-6-(2-methylpropyl)-3,4-dihydro-2H-chromene
CID 166773484
methyl 3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate
CID 145014303
methyl (2R)-2-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propanoate
CID 159670756
methyl (2S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate
CID 146612331
methyl (2R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate
CID 145014344
methyl 3-[2-(3-formyl-4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
CID 145016023
methyl (2S,3R)-3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-3-cyclopropyl-2-methylpropanoate
CID 118906360
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
N-[(3S)-6-bromo-3,4-dihydro-2H-chromen-3-yl]-4-(2-methylpropyl)benzenesulfonamide
CID 95117238
methyl 3-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135238814

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-bromophenyl)-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate?
The IUPAC name of methyl 3-[3-(4-bromophenyl)-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate (CID 145014309) is methyl 3-[3-(4-bromophenyl)-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[3-(4-bromophenyl)-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[3-(4-bromophenyl)-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate is COC(=O)C(C)Cc1ccc2c(c1)CC(c1ccc(Br)cc1)CO2.
What is the InChIKey of methyl 3-[3-(4-bromophenyl)-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate?
The InChIKey is BFVUNRHSGJULHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrO3/c1-13(20(22)23-2)9-14-3-8-19-16(10-14)11-17(12-24-19)15-4-6-18(21)7-5-15/h3-8,10,13,17H,9,11-12H2,1-2H3.
What are the key properties of methyl 3-[3-(4-bromophenyl)-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate?
methyl 3-[3-(4-bromophenyl)-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate has a molecular weight of 389.29 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-bromophenyl)-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate is sourced from PubChem (CID 145014309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).