3-bromo-4-[(5-bromothiophen-2-yl)methoxy]-5-ethoxybenzaldehyde

C14H12Br2O3S — CID 43627017

IUPAC3-bromo-4-[(5-bromothiophen-2-yl)methoxy]-5-ethoxybenzaldehyde
SMILESCCOc1cc(C=O)cc(Br)c1OCc1ccc(Br)s1
InChIInChI=1S/C14H12Br2O3S/c1-2-18-12-6-9(7-17)5-11(15)14(12)19-8-10-3-4-13(16)20-10/h3-7H,2,8H2,1H3
InChIKeyLQYKDGBCZHLOOD-UHFFFAOYSA-N
MW420.12 g/mol
LogP5.06
Rot. Bonds6

About 3-bromo-4-[(5-bromothiophen-2-yl)methoxy]-5-ethoxybenzaldehyde

3-bromo-4-[(5-bromothiophen-2-yl)methoxy]-5-ethoxybenzaldehyde (PubChem CID 43627017) has the molecular formula C14H12Br2O3S and a molecular weight of 420.12 g/mol. Its IUPAC name is 3-bromo-4-[(5-bromothiophen-2-yl)methoxy]-5-ethoxybenzaldehyde.

Molecular Properties

Compound Name3-bromo-4-[(5-bromothiophen-2-yl)methoxy]-5-ethoxybenzaldehyde
PubChem CID43627017
Molecular FormulaC14H12Br2O3S
Molecular Weight420.12 g/mol
Exact Mass417.89
IUPAC Name3-bromo-4-[(5-bromothiophen-2-yl)methoxy]-5-ethoxybenzaldehyde
SMILESCCOc1cc(C=O)cc(Br)c1OCc1ccc(Br)s1
InChIInChI=1S/C14H12Br2O3S/c1-2-18-12-6-9(7-17)5-11(15)14(12)19-8-10-3-4-13(16)20-10/h3-7H,2,8H2,1H3
InChIKeyLQYKDGBCZHLOOD-UHFFFAOYSA-N
XLogP5.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.12
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]benzaldehyde
CID 882013
3-bromo-5-ethoxy-4-[(3-methyl-2-pyridinyl)methoxy]benzaldehyde
CID 115981974
3-bromo-5-ethoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 62700306
3-bromo-5-ethoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]benzaldehyde
CID 43627063
3-[(5-bromothiophen-2-yl)methoxy]-4-methoxybenzaldehyde
CID 24701994
3-bromo-4-(cyclopropylmethoxymethoxy)-5-ethoxybenzaldehyde
CID 106929617
3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde
CID 43627010
3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzaldehyde
CID 66528859
3-bromo-5-ethoxy-4-[(2-nitrophenyl)methoxy]benzaldehyde
CID 1252083
3-bromo-5-ethoxy-4-(6-hydroxyhexoxy)benzaldehyde
CID 107703888
4-(2-bromo-6-ethoxy-4-formylphenoxy)butanenitrile
CID 43627019
ethyl (2R)-2-(2-bromo-6-ethoxy-4-formylphenoxy)propanoate
CID 42573561

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(5-bromothiophen-2-yl)methoxy]-5-ethoxybenzaldehyde?
The IUPAC name of 3-bromo-4-[(5-bromothiophen-2-yl)methoxy]-5-ethoxybenzaldehyde (CID 43627017) is 3-bromo-4-[(5-bromothiophen-2-yl)methoxy]-5-ethoxybenzaldehyde.
What is the SMILES notation for 3-bromo-4-[(5-bromothiophen-2-yl)methoxy]-5-ethoxybenzaldehyde?
The canonical SMILES for 3-bromo-4-[(5-bromothiophen-2-yl)methoxy]-5-ethoxybenzaldehyde is CCOc1cc(C=O)cc(Br)c1OCc1ccc(Br)s1.
What is the InChIKey of 3-bromo-4-[(5-bromothiophen-2-yl)methoxy]-5-ethoxybenzaldehyde?
The InChIKey is LQYKDGBCZHLOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2O3S/c1-2-18-12-6-9(7-17)5-11(15)14(12)19-8-10-3-4-13(16)20-10/h3-7H,2,8H2,1H3.
What are the key properties of 3-bromo-4-[(5-bromothiophen-2-yl)methoxy]-5-ethoxybenzaldehyde?
3-bromo-4-[(5-bromothiophen-2-yl)methoxy]-5-ethoxybenzaldehyde has a molecular weight of 420.12 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(5-bromothiophen-2-yl)methoxy]-5-ethoxybenzaldehyde is sourced from PubChem (CID 43627017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).