3-bromo-4-(cyclopropylmethoxymethoxy)-5-ethoxybenzaldehyde

C14H17BrO4 — CID 106929617

IUPAC3-bromo-4-(cyclopropylmethoxymethoxy)-5-ethoxybenzaldehyde
SMILESCCOc1cc(C=O)cc(Br)c1OCOCC1CC1
InChIInChI=1S/C14H17BrO4/c1-2-18-13-6-11(7-16)5-12(15)14(13)19-9-17-8-10-3-4-10/h5-7,10H,2-4,8-9H2,1H3
InChIKeyYONPJKHJHROTJA-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.42
Rot. Bonds8

About 3-bromo-4-(cyclopropylmethoxymethoxy)-5-ethoxybenzaldehyde

3-bromo-4-(cyclopropylmethoxymethoxy)-5-ethoxybenzaldehyde (PubChem CID 106929617) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is 3-bromo-4-(cyclopropylmethoxymethoxy)-5-ethoxybenzaldehyde.

Molecular Properties

Compound Name3-bromo-4-(cyclopropylmethoxymethoxy)-5-ethoxybenzaldehyde
PubChem CID106929617
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Name3-bromo-4-(cyclopropylmethoxymethoxy)-5-ethoxybenzaldehyde
SMILESCCOc1cc(C=O)cc(Br)c1OCOCC1CC1
InChIInChI=1S/C14H17BrO4/c1-2-18-13-6-11(7-16)5-12(15)14(13)19-9-17-8-10-3-4-10/h5-7,10H,2-4,8-9H2,1H3
InChIKeyYONPJKHJHROTJA-UHFFFAOYSA-N
XLogP3.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,5-dibromo-4-(cyclopropylmethoxymethoxy)benzaldehyde
CID 107738292
4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromo-5-ethoxybenzaldehyde
CID 79562638
3-bromo-4-[(5-bromothiophen-2-yl)methoxy]-5-ethoxybenzaldehyde
CID 43627017
3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde
CID 43627010
3-bromo-5-ethoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 62700306
3-bromo-5-ethoxy-4-(6-hydroxyhexoxy)benzaldehyde
CID 107703888
3-bromo-5-ethoxy-4-[3-(oxolan-2-yl)propoxy]benzaldehyde
CID 65160798
4-(2-bromo-6-ethoxy-4-formylphenoxy)butanenitrile
CID 43627019
3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]benzaldehyde
CID 882013
3-bromo-5-ethoxy-4-(2-piperidin-1-ylethoxy)benzaldehyde
CID 22685925
4-(cyclopropylmethoxymethoxy)-3-methoxybenzaldehyde
CID 106929603
3-bromo-5-ethoxy-4-[(3-methyl-2-pyridinyl)methoxy]benzaldehyde
CID 115981974

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(cyclopropylmethoxymethoxy)-5-ethoxybenzaldehyde?
The IUPAC name of 3-bromo-4-(cyclopropylmethoxymethoxy)-5-ethoxybenzaldehyde (CID 106929617) is 3-bromo-4-(cyclopropylmethoxymethoxy)-5-ethoxybenzaldehyde.
What is the SMILES notation for 3-bromo-4-(cyclopropylmethoxymethoxy)-5-ethoxybenzaldehyde?
The canonical SMILES for 3-bromo-4-(cyclopropylmethoxymethoxy)-5-ethoxybenzaldehyde is CCOc1cc(C=O)cc(Br)c1OCOCC1CC1.
What is the InChIKey of 3-bromo-4-(cyclopropylmethoxymethoxy)-5-ethoxybenzaldehyde?
The InChIKey is YONPJKHJHROTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-2-18-13-6-11(7-16)5-12(15)14(13)19-9-17-8-10-3-4-10/h5-7,10H,2-4,8-9H2,1H3.
What are the key properties of 3-bromo-4-(cyclopropylmethoxymethoxy)-5-ethoxybenzaldehyde?
3-bromo-4-(cyclopropylmethoxymethoxy)-5-ethoxybenzaldehyde has a molecular weight of 329.19 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(cyclopropylmethoxymethoxy)-5-ethoxybenzaldehyde is sourced from PubChem (CID 106929617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).