2-[2-(chloromethyl)-5-ethoxyphenyl]propanal

C12H15ClO2 — CID 134640210

IUPAC2-[2-(chloromethyl)-5-ethoxyphenyl]propanal
SMILESCCOc1ccc(CCl)c(C(C)C=O)c1
InChIInChI=1S/C12H15ClO2/c1-3-15-11-5-4-10(7-13)12(6-11)9(2)8-14/h4-6,8-9H,3,7H2,1-2H3
InChIKeyYEVGXQZPHGVLAH-UHFFFAOYSA-N
MW226.70 g/mol
LogP3.13
Rot. Bonds5

About 2-[2-(chloromethyl)-5-ethoxyphenyl]propanal

2-[2-(chloromethyl)-5-ethoxyphenyl]propanal (PubChem CID 134640210) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-5-ethoxyphenyl]propanal.

Molecular Properties

Compound Name2-[2-(chloromethyl)-5-ethoxyphenyl]propanal
PubChem CID134640210
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name2-[2-(chloromethyl)-5-ethoxyphenyl]propanal
SMILESCCOc1ccc(CCl)c(C(C)C=O)c1
InChIInChI=1S/C12H15ClO2/c1-3-15-11-5-4-10(7-13)12(6-11)9(2)8-14/h4-6,8-9H,3,7H2,1-2H3
InChIKeyYEVGXQZPHGVLAH-UHFFFAOYSA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-ethoxy-1-ethylbenzene
CID 21064451
1,4-diethoxy-2-propan-2-ylbenzene
CID 129196403
2-[5-(difluoromethyl)-2-ethoxyphenyl]propanal
CID 134639427
3-(4-ethoxy-2-fluorophenyl)propanal
CID 117286118
2-(4-ethoxy-2-propan-2-ylphenyl)ethanamine
CID 82054124
2-[4-(chloromethyl)-3-fluorophenyl]propanal
CID 134639738
2-(4-ethoxy-2-hydroxyphenyl)acetaldehyde
CID 87669895
4-(chloromethyl)-7-ethoxychromen-2-one
CID 71339287
2-(4-ethoxyphenyl)propanedial
CID 3698706
3-ethoxy-4-(1-oxopropan-2-yl)benzaldehyde
CID 134640111
2-(4-chlorobutan-2-yl)-1,4-diethoxybenzene
CID 83942775
1-[2-(chloromethyl)-3-methylbut-1-enyl]-4-ethoxybenzene
CID 79334247

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-5-ethoxyphenyl]propanal?
The IUPAC name of 2-[2-(chloromethyl)-5-ethoxyphenyl]propanal (CID 134640210) is 2-[2-(chloromethyl)-5-ethoxyphenyl]propanal.
What is the SMILES notation for 2-[2-(chloromethyl)-5-ethoxyphenyl]propanal?
The canonical SMILES for 2-[2-(chloromethyl)-5-ethoxyphenyl]propanal is CCOc1ccc(CCl)c(C(C)C=O)c1.
What is the InChIKey of 2-[2-(chloromethyl)-5-ethoxyphenyl]propanal?
The InChIKey is YEVGXQZPHGVLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-3-15-11-5-4-10(7-13)12(6-11)9(2)8-14/h4-6,8-9H,3,7H2,1-2H3.
What are the key properties of 2-[2-(chloromethyl)-5-ethoxyphenyl]propanal?
2-[2-(chloromethyl)-5-ethoxyphenyl]propanal has a molecular weight of 226.70 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-5-ethoxyphenyl]propanal is sourced from PubChem (CID 134640210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).