1-O-(4-chloro-3-methylphenyl) 2-O-pentan-2-yl benzene-1,2-dicarboxylate

C20H21ClO4 — CID 6423782

IUPAC1-O-(4-chloro-3-methylphenyl) 2-O-pentan-2-yl benzene-1,2-dicarboxylate
SMILESCCCC(C)OC(=O)c1ccccc1C(=O)Oc1ccc(Cl)c(C)c1
InChIInChI=1S/C20H21ClO4/c1-4-7-14(3)24-19(22)16-8-5-6-9-17(16)20(23)25-15-10-11-18(21)13(2)12-15/h5-6,8-12,14H,4,7H2,1-3H3
InChIKeyMOPXLVPKMRZOMT-UHFFFAOYSA-N
MW360.84 g/mol
LogP5.21
Rot. Bonds6

About 1-O-(4-chloro-3-methylphenyl) 2-O-pentan-2-yl benzene-1,2-dicarboxylate

1-O-(4-chloro-3-methylphenyl) 2-O-pentan-2-yl benzene-1,2-dicarboxylate (PubChem CID 6423782) has the molecular formula C20H21ClO4 and a molecular weight of 360.84 g/mol. Its IUPAC name is 1-O-(4-chloro-3-methylphenyl) 2-O-pentan-2-yl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(4-chloro-3-methylphenyl) 2-O-pentan-2-yl benzene-1,2-dicarboxylate
PubChem CID6423782
Molecular FormulaC20H21ClO4
Molecular Weight360.84 g/mol
Exact Mass360.11
IUPAC Name1-O-(4-chloro-3-methylphenyl) 2-O-pentan-2-yl benzene-1,2-dicarboxylate
SMILESCCCC(C)OC(=O)c1ccccc1C(=O)Oc1ccc(Cl)c(C)c1
InChIInChI=1S/C20H21ClO4/c1-4-7-14(3)24-19(22)16-8-5-6-9-17(16)20(23)25-15-10-11-18(21)13(2)12-15/h5-6,8-12,14H,4,7H2,1-3H3
InChIKeyMOPXLVPKMRZOMT-UHFFFAOYSA-N
XLogP5.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.84
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-(4-chloro-3-methylphenyl) 2-O-pentan-2-yl benzene-1,2-dicarboxylate 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

2-O-pentan-2-yl 1-O-phenyl benzene-1,2-dicarboxylate
CID 6423658
1-O-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6424485
2-O-pentan-2-yl 1-O-propyl benzene-1,2-dicarboxylate
CID 6424024
1-O-(4-chloro-3-methylphenyl) 4-O-octan-2-yl butanedioate
CID 91717731
1-O-(4-chloro-3-methylphenyl) 5-O-octan-2-yl pentanedioate
CID 91708015
pentan-2-yl 2-chloro-4-hydroxybenzoate
CID 70617362
3-O-(4-chloro-3-methylphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate
CID 91736972
1-O-decyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6423896
2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid
CID 40535439
[(2S)-pentan-2-yl] benzoate
CID 101019298
(4-chloro-3-methylphenyl) 2-phenylacetate
CID 962569
(3,4-dichlorophenyl) 2-methylpentanoate
CID 91695915

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-chloro-3-methylphenyl) 2-O-pentan-2-yl benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-(4-chloro-3-methylphenyl) 2-O-pentan-2-yl benzene-1,2-dicarboxylate (CID 6423782) is 1-O-(4-chloro-3-methylphenyl) 2-O-pentan-2-yl benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(4-chloro-3-methylphenyl) 2-O-pentan-2-yl benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-(4-chloro-3-methylphenyl) 2-O-pentan-2-yl benzene-1,2-dicarboxylate is CCCC(C)OC(=O)c1ccccc1C(=O)Oc1ccc(Cl)c(C)c1.
What is the InChIKey of 1-O-(4-chloro-3-methylphenyl) 2-O-pentan-2-yl benzene-1,2-dicarboxylate?
The InChIKey is MOPXLVPKMRZOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO4/c1-4-7-14(3)24-19(22)16-8-5-6-9-17(16)20(23)25-15-10-11-18(21)13(2)12-15/h5-6,8-12,14H,4,7H2,1-3H3.
What are the key properties of 1-O-(4-chloro-3-methylphenyl) 2-O-pentan-2-yl benzene-1,2-dicarboxylate?
1-O-(4-chloro-3-methylphenyl) 2-O-pentan-2-yl benzene-1,2-dicarboxylate has a molecular weight of 360.84 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-chloro-3-methylphenyl) 2-O-pentan-2-yl benzene-1,2-dicarboxylate is sourced from PubChem (CID 6423782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).