2-butoxyethyl 2-(2-chloro-6-methoxyphenyl)acetate

C15H21ClO4 — CID 99800490

IUPAC2-butoxyethyl 2-(2-chloro-6-methoxyphenyl)acetate
SMILESCCCCOCCOC(=O)Cc1c(Cl)cccc1OC
InChIInChI=1S/C15H21ClO4/c1-3-4-8-19-9-10-20-15(17)11-12-13(16)6-5-7-14(12)18-2/h5-7H,3-4,8-11H2,1-2H3
InChIKeySPGIGQHKBSXQAA-UHFFFAOYSA-N
MW300.78 g/mol
LogP3.25
Rot. Bonds9

About 2-butoxyethyl 2-(2-chloro-6-methoxyphenyl)acetate

2-butoxyethyl 2-(2-chloro-6-methoxyphenyl)acetate (PubChem CID 99800490) has the molecular formula C15H21ClO4 and a molecular weight of 300.78 g/mol. Its IUPAC name is 2-butoxyethyl 2-(2-chloro-6-methoxyphenyl)acetate.

Molecular Properties

Compound Name2-butoxyethyl 2-(2-chloro-6-methoxyphenyl)acetate
PubChem CID99800490
Molecular FormulaC15H21ClO4
Molecular Weight300.78 g/mol
Exact Mass300.11
IUPAC Name2-butoxyethyl 2-(2-chloro-6-methoxyphenyl)acetate
SMILESCCCCOCCOC(=O)Cc1c(Cl)cccc1OC
InChIInChI=1S/C15H21ClO4/c1-3-4-8-19-9-10-20-15(17)11-12-13(16)6-5-7-14(12)18-2/h5-7H,3-4,8-11H2,1-2H3
InChIKeySPGIGQHKBSXQAA-UHFFFAOYSA-N
XLogP3.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.78
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-chloro-6-methoxyphenyl)acetate
CID 170997137
2-butoxyethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 159842705
1-chloro-3-methoxy-2-pentylbenzene
CID 173336348
1-chloro-2-hexyl-3-methoxybenzene
CID 166753940
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 2-methoxybenzoate
CID 139804906
ethyl 3-(2-chloro-6-methoxyphenyl)propanoate
CID 134632461
3-(2-chloro-6-methoxyphenyl)-2-oxopropanoic acid
CID 104816509
2-(2-butoxyethoxy)-6-chloroaniline
CID 104834987
ethyl 2-[2-chloro-6-(trifluoromethoxy)phenyl]acetate
CID 134632056
ethyl 2-[2-[(2-chloro-6-methoxyphenyl)methylamino]ethoxy]acetate
CID 103292979
2-[2-[(2-chloro-6-methoxyphenyl)methylamino]ethoxy]acetamide
CID 114162139
2-(2-butoxyethoxy)ethyl 2-chloroacetate
CID 13259947

Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl 2-(2-chloro-6-methoxyphenyl)acetate?
The IUPAC name of 2-butoxyethyl 2-(2-chloro-6-methoxyphenyl)acetate (CID 99800490) is 2-butoxyethyl 2-(2-chloro-6-methoxyphenyl)acetate.
What is the SMILES notation for 2-butoxyethyl 2-(2-chloro-6-methoxyphenyl)acetate?
The canonical SMILES for 2-butoxyethyl 2-(2-chloro-6-methoxyphenyl)acetate is CCCCOCCOC(=O)Cc1c(Cl)cccc1OC.
What is the InChIKey of 2-butoxyethyl 2-(2-chloro-6-methoxyphenyl)acetate?
The InChIKey is SPGIGQHKBSXQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO4/c1-3-4-8-19-9-10-20-15(17)11-12-13(16)6-5-7-14(12)18-2/h5-7H,3-4,8-11H2,1-2H3.
What are the key properties of 2-butoxyethyl 2-(2-chloro-6-methoxyphenyl)acetate?
2-butoxyethyl 2-(2-chloro-6-methoxyphenyl)acetate has a molecular weight of 300.78 g/mol, XLogP of 3.25, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl 2-(2-chloro-6-methoxyphenyl)acetate is sourced from PubChem (CID 99800490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).