ethyl 2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetate

C15H17ClO5 — CID 117497753

IUPACethyl 2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(Cl)ccc(OC)c1OCC1CC1
InChIInChI=1S/C15H17ClO5/c1-3-20-15(18)13(17)12-10(16)6-7-11(19-2)14(12)21-8-9-4-5-9/h6-7,9H,3-5,8H2,1-2H3
InChIKeyAIWHGXZCWZJLLS-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.88
Rot. Bonds7

About ethyl 2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetate

ethyl 2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetate (PubChem CID 117497753) has the molecular formula C15H17ClO5 and a molecular weight of 312.75 g/mol. Its IUPAC name is ethyl 2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetate
PubChem CID117497753
Molecular FormulaC15H17ClO5
Molecular Weight312.75 g/mol
Exact Mass312.08
IUPAC Nameethyl 2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(Cl)ccc(OC)c1OCC1CC1
InChIInChI=1S/C15H17ClO5/c1-3-20-15(18)13(17)12-10(16)6-7-11(19-2)14(12)21-8-9-4-5-9/h6-7,9H,3-5,8H2,1-2H3
InChIKeyAIWHGXZCWZJLLS-UHFFFAOYSA-N
XLogP2.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetic acid
CID 117458185
3-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-3-methylbutanoic acid
CID 117497880
6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzoic acid
CID 117484659
ethyl 2-[2-(cyclopropylmethoxy)-3,4-dimethylphenyl]-2-oxoacetate
CID 117442405
ethyl 2-(3,6-dimethoxy-2-methylphenyl)-2-oxoacetate
CID 117383449
ethyl 2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-hydroxyacetate
CID 117449897
ethyl 2-(2,6-dimethoxyphenyl)-2-oxoacetate
CID 22560922
ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate
CID 91657232
2-amino-1-[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]ethanone
CID 117427475
ethyl 2-(6-chloro-2-ethyl-3,4-dimethoxyphenyl)-2-oxoacetate
CID 117484389
1-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethanone
CID 117314118
ethyl 2-(5-chloro-2-ethoxy-4-methoxyphenyl)-2-oxoacetate
CID 117462293

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetate (CID 117497753) is ethyl 2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetate is CCOC(=O)C(=O)c1c(Cl)ccc(OC)c1OCC1CC1.
What is the InChIKey of ethyl 2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetate?
The InChIKey is AIWHGXZCWZJLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO5/c1-3-20-15(18)13(17)12-10(16)6-7-11(19-2)14(12)21-8-9-4-5-9/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of ethyl 2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetate?
ethyl 2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetate has a molecular weight of 312.75 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetate is sourced from PubChem (CID 117497753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).