ethyl 2-[(1S)-5-[3-(4-bromo-2-methoxyphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetate

C23H27BrO5 — CID 59300414

IUPACethyl 2-[(1S)-5-[3-(4-bromo-2-methoxyphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCc2cc(OCCCOc3ccc(Br)cc3OC)ccc21
InChIInChI=1S/C23H27BrO5/c1-3-27-23(25)14-17-6-5-16-13-19(8-9-20(16)17)28-11-4-12-29-21-10-7-18(24)15-22(21)26-2/h7-10,13,15,17H,3-6,11-12,14H2,1-2H3/t17-/m0/s1
InChIKeyAFNWAIAAHZFZIP-KRWDZBQOSA-N
MW463.37 g/mol
LogP5.29
Rot. Bonds10

About ethyl 2-[(1S)-5-[3-(4-bromo-2-methoxyphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetate

ethyl 2-[(1S)-5-[3-(4-bromo-2-methoxyphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetate (PubChem CID 59300414) has the molecular formula C23H27BrO5 and a molecular weight of 463.37 g/mol. Its IUPAC name is ethyl 2-[(1S)-5-[3-(4-bromo-2-methoxyphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S)-5-[3-(4-bromo-2-methoxyphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetate
PubChem CID59300414
Molecular FormulaC23H27BrO5
Molecular Weight463.37 g/mol
Exact Mass462.10
IUPAC Nameethyl 2-[(1S)-5-[3-(4-bromo-2-methoxyphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCc2cc(OCCCOc3ccc(Br)cc3OC)ccc21
InChIInChI=1S/C23H27BrO5/c1-3-27-23(25)14-17-6-5-16-13-19(8-9-20(16)17)28-11-4-12-29-21-10-7-18(24)15-22(21)26-2/h7-10,13,15,17H,3-6,11-12,14H2,1-2H3/t17-/m0/s1
InChIKeyAFNWAIAAHZFZIP-KRWDZBQOSA-N
XLogP5.29
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.37
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(1S)-5-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 86598051
2-[5-(2-ethoxy-2-oxoethoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 86196999
ethyl 2-[(1S)-5-[2-(6-chloro-2-pyridinyl)ethoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 59300493
ethyl 2-(5-methyl-2,3-dihydro-1H-inden-1-yl)acetate
CID 58565948
ethyl 2-[(1S)-5-[3-[(2,5-dichloropyrimidin-4-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 59300519
2-[(1S)-5-[3-[2-methoxy-4-(4-methoxy-1,3-oxazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10072607
ethyl 2-[5-[3-[[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 67992437
ethyl 2-[5-[(3-phenoxyphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 58755283
ethyl 2-[5-[[2-(4-bromophenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 67992449
2-[(1S)-5-[3-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10005763
ethyl 2-[6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate
CID 58990560
methyl 2-[6-[(4-bromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate
CID 57135196

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S)-5-[3-(4-bromo-2-methoxyphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetate?
The IUPAC name of ethyl 2-[(1S)-5-[3-(4-bromo-2-methoxyphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetate (CID 59300414) is ethyl 2-[(1S)-5-[3-(4-bromo-2-methoxyphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S)-5-[3-(4-bromo-2-methoxyphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1S)-5-[3-(4-bromo-2-methoxyphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetate is CCOC(=O)C[C@@H]1CCc2cc(OCCCOc3ccc(Br)cc3OC)ccc21.
What is the InChIKey of ethyl 2-[(1S)-5-[3-(4-bromo-2-methoxyphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetate?
The InChIKey is AFNWAIAAHZFZIP-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27BrO5/c1-3-27-23(25)14-17-6-5-16-13-19(8-9-20(16)17)28-11-4-12-29-21-10-7-18(24)15-22(21)26-2/h7-10,13,15,17H,3-6,11-12,14H2,1-2H3/t17-/m0/s1.
What are the key properties of ethyl 2-[(1S)-5-[3-(4-bromo-2-methoxyphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetate?
ethyl 2-[(1S)-5-[3-(4-bromo-2-methoxyphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetate has a molecular weight of 463.37 g/mol, XLogP of 5.29, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S)-5-[3-(4-bromo-2-methoxyphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetate is sourced from PubChem (CID 59300414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).