(2S)-6-bromo-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-propan-2-ylhex-4-en-1-one

C20H29BrO4 — CID 67410609

IUPAC(2S)-6-bromo-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-propan-2-ylhex-4-en-1-one
SMILESCOCCCOc1cc(C(=O)[C@@H](CC=CCBr)C(C)C)ccc1OC
InChIInChI=1S/C20H29BrO4/c1-15(2)17(8-5-6-11-21)20(22)16-9-10-18(24-4)19(14-16)25-13-7-12-23-3/h5-6,9-10,14-15,17H,7-8,11-13H2,1-4H3/t17-/m0/s1
InChIKeyATCFDKABYJEESK-KRWDZBQOSA-N
MW413.35 g/mol
LogP4.91
Rot. Bonds12

About (2S)-6-bromo-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-propan-2-ylhex-4-en-1-one

(2S)-6-bromo-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-propan-2-ylhex-4-en-1-one (PubChem CID 67410609) has the molecular formula C20H29BrO4 and a molecular weight of 413.35 g/mol. Its IUPAC name is (2S)-6-bromo-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-propan-2-ylhex-4-en-1-one.

Molecular Properties

Compound Name(2S)-6-bromo-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-propan-2-ylhex-4-en-1-one
PubChem CID67410609
Molecular FormulaC20H29BrO4
Molecular Weight413.35 g/mol
Exact Mass412.12
IUPAC Name(2S)-6-bromo-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-propan-2-ylhex-4-en-1-one
SMILESCOCCCOc1cc(C(=O)[C@@H](CC=CCBr)C(C)C)ccc1OC
InChIInChI=1S/C20H29BrO4/c1-15(2)17(8-5-6-11-21)20(22)16-9-10-18(24-4)19(14-16)25-13-7-12-23-3/h5-6,9-10,14-15,17H,7-8,11-13H2,1-4H3/t17-/m0/s1
InChIKeyATCFDKABYJEESK-KRWDZBQOSA-N
XLogP4.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,7S)-7-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide
CID 67407667
(E,2S)-7-[3-(3-methoxypropoxy)-4-(trideuteriomethoxy)benzoyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide
CID 59326294
8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-N,N-dimethyl-2,7-di(propan-2-yl)nona-4,8-dienamide
CID 90734071
methyl (E,2S,7R)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoate
CID 53486195
7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoic acid
CID 67991948
(E)-7-[(Z)-C-[4-methoxy-3-(3-methoxypropoxy)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbonimidoyl]-8-methyl-2-propan-2-ylnon-4-enoic acid
CID 87599744
(E,2S,7S)-7-[4-ethenoxy-3-(3-ethenoxypropoxy)benzoyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide
CID 163815531
(E,2S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-8-[3-(3-methoxypropoxy)-4-(trideuteriomethoxy)phenyl]-2,7-di(propan-2-yl)oct-4-ene-1,8-dione
CID 59326334
[4-methoxy-3-(3-methoxypropoxy)benzoyl]chloranium
CID 147794030
4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide
CID 59224071
(2S,7S)-7-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4,8-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]acetyl]imino-2-propan-2-ylnonanoic acid
CID 143443929
(3S,5S)-5-[(1S,3S)-1-amino-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 52919455

Frequently Asked Questions

What is the IUPAC name of (2S)-6-bromo-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-propan-2-ylhex-4-en-1-one?
The IUPAC name of (2S)-6-bromo-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-propan-2-ylhex-4-en-1-one (CID 67410609) is (2S)-6-bromo-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-propan-2-ylhex-4-en-1-one.
What is the SMILES notation for (2S)-6-bromo-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-propan-2-ylhex-4-en-1-one?
The canonical SMILES for (2S)-6-bromo-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-propan-2-ylhex-4-en-1-one is COCCCOc1cc(C(=O)[C@@H](CC=CCBr)C(C)C)ccc1OC.
What is the InChIKey of (2S)-6-bromo-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-propan-2-ylhex-4-en-1-one?
The InChIKey is ATCFDKABYJEESK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H29BrO4/c1-15(2)17(8-5-6-11-21)20(22)16-9-10-18(24-4)19(14-16)25-13-7-12-23-3/h5-6,9-10,14-15,17H,7-8,11-13H2,1-4H3/t17-/m0/s1.
What are the key properties of (2S)-6-bromo-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-propan-2-ylhex-4-en-1-one?
(2S)-6-bromo-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-propan-2-ylhex-4-en-1-one has a molecular weight of 413.35 g/mol, XLogP of 4.91, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-bromo-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-propan-2-ylhex-4-en-1-one is sourced from PubChem (CID 67410609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).