4-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-ethoxybenzaldehyde

C18H16BrClO3 — CID 134164985

IUPAC4-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-ethoxybenzaldehyde
SMILESCCOc1cc(O[C@H]2CCc3c(Br)cccc32)c(Cl)cc1C=O
InChIInChI=1S/C18H16BrClO3/c1-2-22-17-9-18(15(20)8-11(17)10-21)23-16-7-6-12-13(16)4-3-5-14(12)19/h3-5,8-10,16H,2,6-7H2,1H3/t16-/m0/s1
InChIKeyILFQCLAIWIDRPN-INIZCTEOSA-N
MW395.68 g/mol
LogP5.38
Rot. Bonds5

About 4-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-ethoxybenzaldehyde

4-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-ethoxybenzaldehyde (PubChem CID 134164985) has the molecular formula C18H16BrClO3 and a molecular weight of 395.68 g/mol. Its IUPAC name is 4-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-ethoxybenzaldehyde.

Molecular Properties

Compound Name4-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-ethoxybenzaldehyde
PubChem CID134164985
Molecular FormulaC18H16BrClO3
Molecular Weight395.68 g/mol
Exact Mass394.00
IUPAC Name4-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-ethoxybenzaldehyde
SMILESCCOc1cc(O[C@H]2CCc3c(Br)cccc32)c(Cl)cc1C=O
InChIInChI=1S/C18H16BrClO3/c1-2-22-17-9-18(15(20)8-11(17)10-21)23-16-7-6-12-13(16)4-3-5-14(12)19/h3-5,8-10,16H,2,6-7H2,1H3/t16-/m0/s1
InChIKeyILFQCLAIWIDRPN-INIZCTEOSA-N
XLogP5.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.68
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]butan-2-one
CID 174163807
(2S)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]propan-1-ol
CID 170661254
2-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]-2-methylpropan-1-ol
CID 174163781
5-[[5-[[(2S)-5-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile
CID 145431503
2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]-2-azaspiro[3.3]heptan-6-ol
CID 155483840
4-(3-bromo-2-chlorophenyl)-2-ethoxybenzaldehyde
CID 156559624
1-[[5-chloro-2-ethoxy-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl]piperidin-4-ol
CID 134165000
(2R)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 159059285
1-methoxy-2,3-dihydro-1H-indene-4-carbaldehyde
CID 88980430
(2S)-2-amino-3-hydroxypropanoic acid;4-bromo-2,3-dihydro-1H-inden-1-ol;4-[(4-bromo-2,3-dihydro-1H-inden-1-yl)oxy]-5-chloro-2-hydroxybenzaldehyde;4-[(4-bromo-2,3-dihydro-1H-inden-1-yl)oxy]-5-chloro-2-(pyridin-3-ylmethoxy)benzaldehyde;5-chloro-2,4-dihydroxybenzaldehyde;3-(chloromethyl)pyridine;5-chloro-4-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]-2-(pyridin-3-ylmethoxy)benzaldehyde;(2S)-2-[[5-chloro-4-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanoic acid;hydrochloride
CID 158336767
methyl (2S)-2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-(4-hydroxy-3,3-dimethylbutyl)phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoate
CID 159027874
4-bromo-1-methoxy-2,3-dihydro-1H-indene;4-(bromomethyl)-1-methoxy-2,3-dihydro-1H-indene
CID 158234236

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-ethoxybenzaldehyde?
The IUPAC name of 4-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-ethoxybenzaldehyde (CID 134164985) is 4-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-ethoxybenzaldehyde.
What is the SMILES notation for 4-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-ethoxybenzaldehyde?
The canonical SMILES for 4-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-ethoxybenzaldehyde is CCOc1cc(O[C@H]2CCc3c(Br)cccc32)c(Cl)cc1C=O.
What is the InChIKey of 4-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-ethoxybenzaldehyde?
The InChIKey is ILFQCLAIWIDRPN-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16BrClO3/c1-2-22-17-9-18(15(20)8-11(17)10-21)23-16-7-6-12-13(16)4-3-5-14(12)19/h3-5,8-10,16H,2,6-7H2,1H3/t16-/m0/s1.
What are the key properties of 4-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-ethoxybenzaldehyde?
4-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-ethoxybenzaldehyde has a molecular weight of 395.68 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-ethoxybenzaldehyde is sourced from PubChem (CID 134164985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).