1-O-(2-chlorophenyl) 4-O-heptan-2-yl butanedioate

C17H23ClO4 — CID 91713171

IUPAC1-O-(2-chlorophenyl) 4-O-heptan-2-yl butanedioate
SMILESCCCCCC(C)OC(=O)CCC(=O)Oc1ccccc1Cl
InChIInChI=1S/C17H23ClO4/c1-3-4-5-8-13(2)21-16(19)11-12-17(20)22-15-10-7-6-9-14(15)18/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3
InChIKeyQNIAOJGNQXSQBQ-UHFFFAOYSA-N
MW326.82 g/mol
LogP4.54
Rot. Bonds9

About 1-O-(2-chlorophenyl) 4-O-heptan-2-yl butanedioate

1-O-(2-chlorophenyl) 4-O-heptan-2-yl butanedioate (PubChem CID 91713171) has the molecular formula C17H23ClO4 and a molecular weight of 326.82 g/mol. Its IUPAC name is 1-O-(2-chlorophenyl) 4-O-heptan-2-yl butanedioate.

Molecular Properties

Compound Name1-O-(2-chlorophenyl) 4-O-heptan-2-yl butanedioate
PubChem CID91713171
Molecular FormulaC17H23ClO4
Molecular Weight326.82 g/mol
Exact Mass326.13
IUPAC Name1-O-(2-chlorophenyl) 4-O-heptan-2-yl butanedioate
SMILESCCCCCC(C)OC(=O)CCC(=O)Oc1ccccc1Cl
InChIInChI=1S/C17H23ClO4/c1-3-4-5-8-13(2)21-16(19)11-12-17(20)22-15-10-7-6-9-14(15)18/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3
InChIKeyQNIAOJGNQXSQBQ-UHFFFAOYSA-N
XLogP4.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-(2-chlorophenyl) 4-O-heptan-2-yl butanedioate 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-(2,3-dichlorophenyl) 4-O-hexan-2-yl butanedioate
CID 91702718
4-O-decan-2-yl 1-O-(2-methoxyphenyl) butanedioate
CID 91712383
5-O-heptan-2-yl 1-O-(2-methylphenyl) pentanedioate
CID 91707193
1-O-(4-chloro-3-methylphenyl) 4-O-octan-2-yl butanedioate
CID 91717731
1-O-(4-chloro-2-formylphenyl) 4-O-heptan-2-yl butanedioate
CID 91722472
1-O-(2-fluorophenyl) 5-O-hexan-2-yl pentanedioate
CID 91709017
1-O-(3-chlorophenyl) 5-O-heptan-2-yl pentanedioate
CID 91709178
(2-chlorophenyl) (Z)-octadec-9-enoate
CID 70379833
1-O-(4-chloro-3-methylphenyl) 5-O-octan-2-yl pentanedioate
CID 91708015
4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
CID 91702306
4-O-decan-2-yl 1-O-(2-methoxy-5-methylphenyl) butanedioate
CID 91716171
4-O-decan-2-yl 1-O-(2-phenylethyl) butanedioate
CID 91703220

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-chlorophenyl) 4-O-heptan-2-yl butanedioate?
The IUPAC name of 1-O-(2-chlorophenyl) 4-O-heptan-2-yl butanedioate (CID 91713171) is 1-O-(2-chlorophenyl) 4-O-heptan-2-yl butanedioate.
What is the SMILES notation for 1-O-(2-chlorophenyl) 4-O-heptan-2-yl butanedioate?
The canonical SMILES for 1-O-(2-chlorophenyl) 4-O-heptan-2-yl butanedioate is CCCCCC(C)OC(=O)CCC(=O)Oc1ccccc1Cl.
What is the InChIKey of 1-O-(2-chlorophenyl) 4-O-heptan-2-yl butanedioate?
The InChIKey is QNIAOJGNQXSQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO4/c1-3-4-5-8-13(2)21-16(19)11-12-17(20)22-15-10-7-6-9-14(15)18/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3.
What are the key properties of 1-O-(2-chlorophenyl) 4-O-heptan-2-yl butanedioate?
1-O-(2-chlorophenyl) 4-O-heptan-2-yl butanedioate has a molecular weight of 326.82 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-chlorophenyl) 4-O-heptan-2-yl butanedioate is sourced from PubChem (CID 91713171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).