2-methoxyethyl 3-(2-chloroethyl)-2,4-diethyl-6-hydroxybenzoate

C16H23ClO4 — CID 11771428

IUPAC2-methoxyethyl 3-(2-chloroethyl)-2,4-diethyl-6-hydroxybenzoate
SMILESCCc1cc(O)c(C(=O)OCCOC)c(CC)c1CCCl
InChIInChI=1S/C16H23ClO4/c1-4-11-10-14(18)15(16(19)21-9-8-20-3)12(5-2)13(11)6-7-17/h10,18H,4-9H2,1-3H3
InChIKeyNZXLOVSOLYMQLF-UHFFFAOYSA-N
MW314.81 g/mol
LogP3.10
Rot. Bonds8

About 2-methoxyethyl 3-(2-chloroethyl)-2,4-diethyl-6-hydroxybenzoate

2-methoxyethyl 3-(2-chloroethyl)-2,4-diethyl-6-hydroxybenzoate (PubChem CID 11771428) has the molecular formula C16H23ClO4 and a molecular weight of 314.81 g/mol. Its IUPAC name is 2-methoxyethyl 3-(2-chloroethyl)-2,4-diethyl-6-hydroxybenzoate.

Molecular Properties

Compound Name2-methoxyethyl 3-(2-chloroethyl)-2,4-diethyl-6-hydroxybenzoate
PubChem CID11771428
Molecular FormulaC16H23ClO4
Molecular Weight314.81 g/mol
Exact Mass314.13
IUPAC Name2-methoxyethyl 3-(2-chloroethyl)-2,4-diethyl-6-hydroxybenzoate
SMILESCCc1cc(O)c(C(=O)OCCOC)c(CC)c1CCCl
InChIInChI=1S/C16H23ClO4/c1-4-11-10-14(18)15(16(19)21-9-8-20-3)12(5-2)13(11)6-7-17/h10,18H,4-9H2,1-3H3
InChIKeyNZXLOVSOLYMQLF-UHFFFAOYSA-N
XLogP3.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.81
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Atraric Acid
CID 78435
Ethyl atrarate
CID 3084545
(E)-6-(4-Hydroxy-6,7-dimethyl-3-oxo-1,3-dihydro-isobenzofuran-5-yl)-4-methyl-hex-4-enoic acid
CID 9817941
(E)-6-(6-Ethyl-4-hydroxy-7-methyl-3-oxo-1,3-dihydro-isobenzofuran-5-yl)-4-methyl-hex-4-enoic acid
CID 10381198
(E)-6-(4-Hydroxy-7-methyl-3-oxo-6-vinyl-1,3-dihydro-isobenzofuran-5-yl)-4-methyl-hex-4-enoic acid
CID 10495605
(E)-6-(6-Cyclopropyl-4-hydroxy-7-methyl-3-oxo-1,3-dihydro-isobenzofuran-5-yl)-4-methyl-hex-4-enoic acid
CID 10758796
7-Butyl-6,8-Dihydroxy-3(R)-Pentylisochroman-1-One
CID 11012219
Ethyl 2-hydroxy-6-methylbenzoate
CID 584222
(E)-6-(4-Hydroxy-7-methyl-3-oxo-6-phenyl-1,3-dihydro-isobenzofuran-5-yl)-4-methyl-hex-4-enoic acid
CID 10546858
Methyl 5-[2-(2,5-diethylphenyl)ethyl]-2-hydroxybenzoate
CID 44586775
Benzoic acid, 2-hydroxy-6-pentadecyl-, methyl ester
CID 10546625
methyl 2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoate
CID 44575478

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-(2-chloroethyl)-2,4-diethyl-6-hydroxybenzoate?
The IUPAC name of 2-methoxyethyl 3-(2-chloroethyl)-2,4-diethyl-6-hydroxybenzoate (CID 11771428) is 2-methoxyethyl 3-(2-chloroethyl)-2,4-diethyl-6-hydroxybenzoate.
What is the SMILES notation for 2-methoxyethyl 3-(2-chloroethyl)-2,4-diethyl-6-hydroxybenzoate?
The canonical SMILES for 2-methoxyethyl 3-(2-chloroethyl)-2,4-diethyl-6-hydroxybenzoate is CCc1cc(O)c(C(=O)OCCOC)c(CC)c1CCCl.
What is the InChIKey of 2-methoxyethyl 3-(2-chloroethyl)-2,4-diethyl-6-hydroxybenzoate?
The InChIKey is NZXLOVSOLYMQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO4/c1-4-11-10-14(18)15(16(19)21-9-8-20-3)12(5-2)13(11)6-7-17/h10,18H,4-9H2,1-3H3.
What are the key properties of 2-methoxyethyl 3-(2-chloroethyl)-2,4-diethyl-6-hydroxybenzoate?
2-methoxyethyl 3-(2-chloroethyl)-2,4-diethyl-6-hydroxybenzoate has a molecular weight of 314.81 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-(2-chloroethyl)-2,4-diethyl-6-hydroxybenzoate is sourced from PubChem (CID 11771428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).