ethyl 2-(5-chloro-2-formyl-4-methoxyphenyl)acetate

C12H13ClO4 — CID 171005430

IUPACethyl 2-(5-chloro-2-formyl-4-methoxyphenyl)acetate
SMILESCCOC(=O)Cc1cc(Cl)c(OC)cc1C=O
InChIInChI=1S/C12H13ClO4/c1-3-17-12(15)6-8-4-10(13)11(16-2)5-9(8)7-14/h4-5,7H,3,6H2,1-2H3
InChIKeyJRCXJGSFIDRUTP-UHFFFAOYSA-N
MW256.68 g/mol
LogP2.27
Rot. Bonds5

About ethyl 2-(5-chloro-2-formyl-4-methoxyphenyl)acetate

ethyl 2-(5-chloro-2-formyl-4-methoxyphenyl)acetate (PubChem CID 171005430) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is ethyl 2-(5-chloro-2-formyl-4-methoxyphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-chloro-2-formyl-4-methoxyphenyl)acetate
PubChem CID171005430
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Nameethyl 2-(5-chloro-2-formyl-4-methoxyphenyl)acetate
SMILESCCOC(=O)Cc1cc(Cl)c(OC)cc1C=O
InChIInChI=1S/C12H13ClO4/c1-3-17-12(15)6-8-4-10(13)11(16-2)5-9(8)7-14/h4-5,7H,3,6H2,1-2H3
InChIKeyJRCXJGSFIDRUTP-UHFFFAOYSA-N
XLogP2.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 52.27
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

ethyl 2-(5-chloro-4-fluoro-2-formylphenyl)acetate
CID 171005424
ethyl 2-(2,5-dichloro-4-formylphenyl)acetate
CID 171006251
ethyl 2-(4,5-dichloro-2-methoxyphenyl)acetate
CID 82553976
ethyl 2-(2-formyl-5-methoxy-4-nitrophenyl)acetate
CID 171024460
methyl 2-(5-chloro-2-formyl-4-methylphenyl)acetate
CID 171021917
ethyl 2-(2-bromo-4-chloro-5-formylphenyl)acetate
CID 171006656
4-chloro-5-methoxy-2-methylbenzaldehyde
CID 84769512
ethyl 2-(2,3-dichloro-5-formylphenyl)acetate
CID 171006430
ethyl 2-(6-chloro-5-methoxy-1,2-dimethylindol-3-yl)acetate
CID 143225852
ethyl 2-(2,6-dichloro-4-formylphenyl)acetate
CID 171006294
2-acetyl-4-chloro-5-methoxybenzaldehyde
CID 171002422
ethyl 2-[4,5-dichloro-2-(chloromethyl)phenyl]acetate
CID 171005942

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-chloro-2-formyl-4-methoxyphenyl)acetate?
The IUPAC name of ethyl 2-(5-chloro-2-formyl-4-methoxyphenyl)acetate (CID 171005430) is ethyl 2-(5-chloro-2-formyl-4-methoxyphenyl)acetate.
What is the SMILES notation for ethyl 2-(5-chloro-2-formyl-4-methoxyphenyl)acetate?
The canonical SMILES for ethyl 2-(5-chloro-2-formyl-4-methoxyphenyl)acetate is CCOC(=O)Cc1cc(Cl)c(OC)cc1C=O.
What is the InChIKey of ethyl 2-(5-chloro-2-formyl-4-methoxyphenyl)acetate?
The InChIKey is JRCXJGSFIDRUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-3-17-12(15)6-8-4-10(13)11(16-2)5-9(8)7-14/h4-5,7H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(5-chloro-2-formyl-4-methoxyphenyl)acetate?
ethyl 2-(5-chloro-2-formyl-4-methoxyphenyl)acetate has a molecular weight of 256.68 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-chloro-2-formyl-4-methoxyphenyl)acetate is sourced from PubChem (CID 171005430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).