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

C13H11BrO3S — CID 24701994

IUPAC3-[(5-bromothiophen-2-yl)methoxy]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1OCc1ccc(Br)s1
InChIInChI=1S/C13H11BrO3S/c1-16-11-4-2-9(7-15)6-12(11)17-8-10-3-5-13(14)18-10/h2-7H,8H2,1H3
InChIKeyZGKCEYHMJABFID-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.91
Rot. Bonds5

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

3-[(5-bromothiophen-2-yl)methoxy]-4-methoxybenzaldehyde (PubChem CID 24701994) has the molecular formula C13H11BrO3S and a molecular weight of 327.20 g/mol. Its IUPAC name is 3-[(5-bromothiophen-2-yl)methoxy]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[(5-bromothiophen-2-yl)methoxy]-4-methoxybenzaldehyde
PubChem CID24701994
Molecular FormulaC13H11BrO3S
Molecular Weight327.20 g/mol
Exact Mass325.96
IUPAC Name3-[(5-bromothiophen-2-yl)methoxy]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1OCc1ccc(Br)s1
InChIInChI=1S/C13H11BrO3S/c1-16-11-4-2-9(7-15)6-12(11)17-8-10-3-5-13(14)18-10/h2-7H,8H2,1H3
InChIKeyZGKCEYHMJABFID-UHFFFAOYSA-N
XLogP3.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.91
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

2-[(5-bromothiophen-2-yl)methoxy]-5-methoxybenzaldehyde
CID 43267878
3-bromo-4-[(5-bromothiophen-2-yl)methoxy]-5-ethoxybenzaldehyde
CID 43627017
4-methoxy-3-[(2-methoxyphenyl)methoxy]benzaldehyde
CID 60666587
3-[(4-chlorophenyl)methoxy]-4-methoxybenzaldehyde
CID 876941
(1S)-1-[4-[(5-bromothiophen-2-yl)methoxy]-3-methoxyphenyl]ethanamine
CID 78936514
3-[(2-chlorophenyl)methoxy]-4-methoxybenzaldehyde
CID 3725223
2-bromo-5-[[2-(chloromethyl)-4-methoxyphenoxy]methyl]thiophene
CID 43268075
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
[4-[(5-bromothiophen-2-yl)methoxy]-5-methoxy-2-nitrophenyl]methanamine
CID 60887237
3-[(2-fluoro-4-methoxyphenyl)methoxy]-4-methoxybenzaldehyde
CID 102876852
4-(2-ethoxy-4-formylphenoxy)-3-methoxybenzaldehyde
CID 174408807
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-2-yl)methoxy]-4-methoxybenzaldehyde?
The IUPAC name of 3-[(5-bromothiophen-2-yl)methoxy]-4-methoxybenzaldehyde (CID 24701994) is 3-[(5-bromothiophen-2-yl)methoxy]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[(5-bromothiophen-2-yl)methoxy]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[(5-bromothiophen-2-yl)methoxy]-4-methoxybenzaldehyde is COc1ccc(C=O)cc1OCc1ccc(Br)s1.
What is the InChIKey of 3-[(5-bromothiophen-2-yl)methoxy]-4-methoxybenzaldehyde?
The InChIKey is ZGKCEYHMJABFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO3S/c1-16-11-4-2-9(7-15)6-12(11)17-8-10-3-5-13(14)18-10/h2-7H,8H2,1H3.
What are the key properties of 3-[(5-bromothiophen-2-yl)methoxy]-4-methoxybenzaldehyde?
3-[(5-bromothiophen-2-yl)methoxy]-4-methoxybenzaldehyde has a molecular weight of 327.20 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-2-yl)methoxy]-4-methoxybenzaldehyde is sourced from PubChem (CID 24701994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).