4-O-[(3-chlorophenyl)methyl] 1-O-pentyl benzene-1,4-dicarboxylate

C20H21ClO4 — CID 91735460

IUPAC4-O-[(3-chlorophenyl)methyl] 1-O-pentyl benzene-1,4-dicarboxylate
SMILESCCCCCOC(=O)c1ccc(C(=O)OCc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H21ClO4/c1-2-3-4-12-24-19(22)16-8-10-17(11-9-16)20(23)25-14-15-6-5-7-18(21)13-15/h5-11,13H,2-4,12,14H2,1H3
InChIKeyUXDRRQAAULAISR-UHFFFAOYSA-N
MW360.84 g/mol
LogP5.04
Rot. Bonds8

About 4-O-[(3-chlorophenyl)methyl] 1-O-pentyl benzene-1,4-dicarboxylate

4-O-[(3-chlorophenyl)methyl] 1-O-pentyl benzene-1,4-dicarboxylate (PubChem CID 91735460) has the molecular formula C20H21ClO4 and a molecular weight of 360.84 g/mol. Its IUPAC name is 4-O-[(3-chlorophenyl)methyl] 1-O-pentyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[(3-chlorophenyl)methyl] 1-O-pentyl benzene-1,4-dicarboxylate
PubChem CID91735460
Molecular FormulaC20H21ClO4
Molecular Weight360.84 g/mol
Exact Mass360.11
IUPAC Name4-O-[(3-chlorophenyl)methyl] 1-O-pentyl benzene-1,4-dicarboxylate
SMILESCCCCCOC(=O)c1ccc(C(=O)OCc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H21ClO4/c1-2-3-4-12-24-19(22)16-8-10-17(11-9-16)20(23)25-14-15-6-5-7-18(21)13-15/h5-11,13H,2-4,12,14H2,1H3
InChIKeyUXDRRQAAULAISR-UHFFFAOYSA-N
XLogP5.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.84
LogP ≤ 55.04
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

4-O-[(3-fluorophenyl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate
CID 91738345
octyl 3-chlorobenzoate
CID 527808
4-O-[(3-chlorophenyl)methyl] 1-O-pentadecyl butanedioate
CID 91712459
benzene-1,3-dicarboxylic acid;4-O-benzyl 1-O-butyl benzene-1,4-dicarboxylate
CID 160503176
4-O-[(3,4-difluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740368
argon;(3-chlorophenyl)methyl benzoate
CID 174492322
1-O-[(3-chlorophenyl)methyl] 3-O-hexadecyl 2,2-diethylpropanedioate
CID 91707605
4-O-[(4-chloro-2-methylphenyl)methyl] 1-O-hexyl benzene-1,4-dicarboxylate
CID 91716173
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
(3-chlorophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275062
(3-chlorophenyl)methyl 4-fluoro-3-methylbenzoate
CID 65124799

Frequently Asked Questions

What is the IUPAC name of 4-O-[(3-chlorophenyl)methyl] 1-O-pentyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[(3-chlorophenyl)methyl] 1-O-pentyl benzene-1,4-dicarboxylate (CID 91735460) is 4-O-[(3-chlorophenyl)methyl] 1-O-pentyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[(3-chlorophenyl)methyl] 1-O-pentyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[(3-chlorophenyl)methyl] 1-O-pentyl benzene-1,4-dicarboxylate is CCCCCOC(=O)c1ccc(C(=O)OCc2cccc(Cl)c2)cc1.
What is the InChIKey of 4-O-[(3-chlorophenyl)methyl] 1-O-pentyl benzene-1,4-dicarboxylate?
The InChIKey is UXDRRQAAULAISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO4/c1-2-3-4-12-24-19(22)16-8-10-17(11-9-16)20(23)25-14-15-6-5-7-18(21)13-15/h5-11,13H,2-4,12,14H2,1H3.
What are the key properties of 4-O-[(3-chlorophenyl)methyl] 1-O-pentyl benzene-1,4-dicarboxylate?
4-O-[(3-chlorophenyl)methyl] 1-O-pentyl benzene-1,4-dicarboxylate has a molecular weight of 360.84 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(3-chlorophenyl)methyl] 1-O-pentyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91735460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).