4-O-[(4-chloro-2-methylphenyl)methyl] 1-O-hexyl benzene-1,4-dicarboxylate

C22H25ClO4 — CID 91716173

IUPAC4-O-[(4-chloro-2-methylphenyl)methyl] 1-O-hexyl benzene-1,4-dicarboxylate
SMILESCCCCCCOC(=O)c1ccc(C(=O)OCc2ccc(Cl)cc2C)cc1
InChIInChI=1S/C22H25ClO4/c1-3-4-5-6-13-26-21(24)17-7-9-18(10-8-17)22(25)27-15-19-11-12-20(23)14-16(19)2/h7-12,14H,3-6,13,15H2,1-2H3
InChIKeyKFPBWZGRLHLOJI-UHFFFAOYSA-N
MW388.89 g/mol
LogP5.74
Rot. Bonds9

About 4-O-[(4-chloro-2-methylphenyl)methyl] 1-O-hexyl benzene-1,4-dicarboxylate

4-O-[(4-chloro-2-methylphenyl)methyl] 1-O-hexyl benzene-1,4-dicarboxylate (PubChem CID 91716173) has the molecular formula C22H25ClO4 and a molecular weight of 388.89 g/mol. Its IUPAC name is 4-O-[(4-chloro-2-methylphenyl)methyl] 1-O-hexyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[(4-chloro-2-methylphenyl)methyl] 1-O-hexyl benzene-1,4-dicarboxylate
PubChem CID91716173
Molecular FormulaC22H25ClO4
Molecular Weight388.89 g/mol
Exact Mass388.14
IUPAC Name4-O-[(4-chloro-2-methylphenyl)methyl] 1-O-hexyl benzene-1,4-dicarboxylate
SMILESCCCCCCOC(=O)c1ccc(C(=O)OCc2ccc(Cl)cc2C)cc1
InChIInChI=1S/C22H25ClO4/c1-3-4-5-6-13-26-21(24)17-7-9-18(10-8-17)22(25)27-15-19-11-12-20(23)14-16(19)2/h7-12,14H,3-6,13,15H2,1-2H3
InChIKeyKFPBWZGRLHLOJI-UHFFFAOYSA-N
XLogP5.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.89
LogP ≤ 55.74
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

1-O-heptyl 4-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,4-dicarboxylate
CID 91719148
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
4-O-[(3-chlorophenyl)methyl] 1-O-pentyl benzene-1,4-dicarboxylate
CID 91735460
2-O-[(2,4-dichlorophenyl)methyl] 1-O-nonyl benzene-1,2-dicarboxylate
CID 91720374
4-O-[(2-fluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740361
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
triacontyl 4-methylbenzoate
CID 151561667
4-O-[(3,4-difluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740368
octyl 3-chlorobenzoate
CID 527808
hexyl 3,4-dimethylbenzoate
CID 91752170
butane;docosyl 4-hydroxybenzoate
CID 175271638

Frequently Asked Questions

What is the IUPAC name of 4-O-[(4-chloro-2-methylphenyl)methyl] 1-O-hexyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[(4-chloro-2-methylphenyl)methyl] 1-O-hexyl benzene-1,4-dicarboxylate (CID 91716173) is 4-O-[(4-chloro-2-methylphenyl)methyl] 1-O-hexyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[(4-chloro-2-methylphenyl)methyl] 1-O-hexyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[(4-chloro-2-methylphenyl)methyl] 1-O-hexyl benzene-1,4-dicarboxylate is CCCCCCOC(=O)c1ccc(C(=O)OCc2ccc(Cl)cc2C)cc1.
What is the InChIKey of 4-O-[(4-chloro-2-methylphenyl)methyl] 1-O-hexyl benzene-1,4-dicarboxylate?
The InChIKey is KFPBWZGRLHLOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClO4/c1-3-4-5-6-13-26-21(24)17-7-9-18(10-8-17)22(25)27-15-19-11-12-20(23)14-16(19)2/h7-12,14H,3-6,13,15H2,1-2H3.
What are the key properties of 4-O-[(4-chloro-2-methylphenyl)methyl] 1-O-hexyl benzene-1,4-dicarboxylate?
4-O-[(4-chloro-2-methylphenyl)methyl] 1-O-hexyl benzene-1,4-dicarboxylate has a molecular weight of 388.89 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(4-chloro-2-methylphenyl)methyl] 1-O-hexyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91716173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).