1-O-(2-chloro-4-methoxyphenyl) 3-O-hexyl 2,2-diethylpropanedioate

C20H29ClO5 — CID 91705513

IUPAC1-O-(2-chloro-4-methoxyphenyl) 3-O-hexyl 2,2-diethylpropanedioate
SMILESCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(OC)cc1Cl
InChIInChI=1S/C20H29ClO5/c1-5-8-9-10-13-25-18(22)20(6-2,7-3)19(23)26-17-12-11-15(24-4)14-16(17)21/h11-12,14H,5-10,13H2,1-4H3
InChIKeyIPNYZGXEOYYDAT-UHFFFAOYSA-N
MW384.90 g/mol
LogP5.18
Rot. Bonds11

About 1-O-(2-chloro-4-methoxyphenyl) 3-O-hexyl 2,2-diethylpropanedioate

1-O-(2-chloro-4-methoxyphenyl) 3-O-hexyl 2,2-diethylpropanedioate (PubChem CID 91705513) has the molecular formula C20H29ClO5 and a molecular weight of 384.90 g/mol. Its IUPAC name is 1-O-(2-chloro-4-methoxyphenyl) 3-O-hexyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(2-chloro-4-methoxyphenyl) 3-O-hexyl 2,2-diethylpropanedioate
PubChem CID91705513
Molecular FormulaC20H29ClO5
Molecular Weight384.90 g/mol
Exact Mass384.17
IUPAC Name1-O-(2-chloro-4-methoxyphenyl) 3-O-hexyl 2,2-diethylpropanedioate
SMILESCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(OC)cc1Cl
InChIInChI=1S/C20H29ClO5/c1-5-8-9-10-13-25-18(22)20(6-2,7-3)19(23)26-17-12-11-15(24-4)14-16(17)21/h11-12,14H,5-10,13H2,1-4H3
InChIKeyIPNYZGXEOYYDAT-UHFFFAOYSA-N
XLogP5.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.90
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 1-O-(2-chloro-4-methoxyphenyl) 3-O-hexyl 2,2-diethylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-(2,4-dichlorophenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91705346
1-O-(2,4-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate
CID 91706274
1-O-(2-chloro-5-methylphenyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91706029
1-O-hexyl 3-O-(2-methoxy-5-methylphenyl) 2,2-diethylpropanedioate
CID 91705501
1-O-(2-chlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate
CID 91709129
1-O-(4-chloro-2-methylphenyl) 3-O-heptadecyl 2,2-diethylpropanedioate
CID 91705917
1-O-(4-fluoro-2-methoxyphenyl) 3-O-tridecyl 2,2-diethylpropanedioate
CID 91706434
1-O-butyl 3-O-(4-chloro-2-methylphenyl) 2,2-diethylpropanedioate
CID 91708920
1-O-(2,6-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate
CID 91706284
1-O-(4-bromophenyl) 3-O-pentadecyl 2,2-diethylpropanedioate
CID 91705868
1-O-dodecyl 3-O-(2-ethylphenyl) 2,2-diethylpropanedioate
CID 91705938
1-O-pentyl 3-O-(2,3,6-trichlorophenyl) 2,2-diethylpropanedioate
CID 91709092

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-chloro-4-methoxyphenyl) 3-O-hexyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(2-chloro-4-methoxyphenyl) 3-O-hexyl 2,2-diethylpropanedioate (CID 91705513) is 1-O-(2-chloro-4-methoxyphenyl) 3-O-hexyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(2-chloro-4-methoxyphenyl) 3-O-hexyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(2-chloro-4-methoxyphenyl) 3-O-hexyl 2,2-diethylpropanedioate is CCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(OC)cc1Cl.
What is the InChIKey of 1-O-(2-chloro-4-methoxyphenyl) 3-O-hexyl 2,2-diethylpropanedioate?
The InChIKey is IPNYZGXEOYYDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClO5/c1-5-8-9-10-13-25-18(22)20(6-2,7-3)19(23)26-17-12-11-15(24-4)14-16(17)21/h11-12,14H,5-10,13H2,1-4H3.
What are the key properties of 1-O-(2-chloro-4-methoxyphenyl) 3-O-hexyl 2,2-diethylpropanedioate?
1-O-(2-chloro-4-methoxyphenyl) 3-O-hexyl 2,2-diethylpropanedioate has a molecular weight of 384.90 g/mol, XLogP of 5.18, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-chloro-4-methoxyphenyl) 3-O-hexyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91705513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).