methyl (2S)-2-[(9-bromo-6H-benzo[c]chromen-3-yl)oxy]propanoate

C17H15BrO4 — CID 168877488

IUPACmethyl (2S)-2-[(9-bromo-6H-benzo[c]chromen-3-yl)oxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1ccc2c(c1)OCc1ccc(Br)cc1-2
InChIInChI=1S/C17H15BrO4/c1-10(17(19)20-2)22-13-5-6-14-15-7-12(18)4-3-11(15)9-21-16(14)8-13/h3-8,10H,9H2,1-2H3/t10-/m0/s1
InChIKeyVZHWMSKHHUTFES-JTQLQIEISA-N
MW363.21 g/mol
LogP3.95
Rot. Bonds3

About methyl (2S)-2-[(9-bromo-6H-benzo[c]chromen-3-yl)oxy]propanoate

methyl (2S)-2-[(9-bromo-6H-benzo[c]chromen-3-yl)oxy]propanoate (PubChem CID 168877488) has the molecular formula C17H15BrO4 and a molecular weight of 363.21 g/mol. Its IUPAC name is methyl (2S)-2-[(9-bromo-6H-benzo[c]chromen-3-yl)oxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(9-bromo-6H-benzo[c]chromen-3-yl)oxy]propanoate
PubChem CID168877488
Molecular FormulaC17H15BrO4
Molecular Weight363.21 g/mol
Exact Mass362.02
IUPAC Namemethyl (2S)-2-[(9-bromo-6H-benzo[c]chromen-3-yl)oxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1ccc2c(c1)OCc1ccc(Br)cc1-2
InChIInChI=1S/C17H15BrO4/c1-10(17(19)20-2)22-13-5-6-14-15-7-12(18)4-3-11(15)9-21-16(14)8-13/h3-8,10H,9H2,1-2H3/t10-/m0/s1
InChIKeyVZHWMSKHHUTFES-JTQLQIEISA-N
XLogP3.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(1,3-benzodioxol-5-yloxy)propanoate
CID 4507465
6-(3-oxobutan-2-yloxy)-1-benzofuran-3-one
CID 62033452
methyl 2-[4-[(6-bromo-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
CID 54135021
N,N-dimethyl-2-[(3-oxo-1-benzofuran-6-yl)oxy]propanamide
CID 63094838
methyl 9-(methoxymethoxy)-6H-benzo[c]chromene-3-carboxylate
CID 171048762
methyl (2R)-2-(4-bromo-2-chlorophenoxy)propanoate
CID 40721204
N-(2-methylpropyl)-2-[(3-oxo-1-benzofuran-6-yl)oxy]propanamide
CID 63095016
methyl (2R)-2-(3-bromo-5-hydroxyphenoxy)propanoate
CID 154610153
methyl (2S)-2-(2-acetyl-4-bromophenoxy)propanoate
CID 94158655
methyl (2S)-2-[(5-bromo-3-pyridinyl)oxy]propanoate
CID 103338044
methyl 2-[[2-[2-(4-bromophenoxy)propanoyloxy]acetyl]amino]-4-methylpentanoate
CID 55400206
methyl (2R)-2-[3-(1-bromoethyl)-4-chlorophenoxy]propanoate
CID 174470563

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(9-bromo-6H-benzo[c]chromen-3-yl)oxy]propanoate?
The IUPAC name of methyl (2S)-2-[(9-bromo-6H-benzo[c]chromen-3-yl)oxy]propanoate (CID 168877488) is methyl (2S)-2-[(9-bromo-6H-benzo[c]chromen-3-yl)oxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[(9-bromo-6H-benzo[c]chromen-3-yl)oxy]propanoate?
The canonical SMILES for methyl (2S)-2-[(9-bromo-6H-benzo[c]chromen-3-yl)oxy]propanoate is COC(=O)[C@H](C)Oc1ccc2c(c1)OCc1ccc(Br)cc1-2.
What is the InChIKey of methyl (2S)-2-[(9-bromo-6H-benzo[c]chromen-3-yl)oxy]propanoate?
The InChIKey is VZHWMSKHHUTFES-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15BrO4/c1-10(17(19)20-2)22-13-5-6-14-15-7-12(18)4-3-11(15)9-21-16(14)8-13/h3-8,10H,9H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[(9-bromo-6H-benzo[c]chromen-3-yl)oxy]propanoate?
methyl (2S)-2-[(9-bromo-6H-benzo[c]chromen-3-yl)oxy]propanoate has a molecular weight of 363.21 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(9-bromo-6H-benzo[c]chromen-3-yl)oxy]propanoate is sourced from PubChem (CID 168877488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).