1-O-heptyl 3-O-(2,4,6-trichlorophenyl) benzene-1,3-dicarboxylate

C21H21Cl3O4 — CID 91738452

IUPAC1-O-heptyl 3-O-(2,4,6-trichlorophenyl) benzene-1,3-dicarboxylate
SMILESCCCCCCCOC(=O)c1cccc(C(=O)Oc2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C21H21Cl3O4/c1-2-3-4-5-6-10-27-20(25)14-8-7-9-15(11-14)21(26)28-19-17(23)12-16(22)13-18(19)24/h7-9,11-13H,2-6,10H2,1H3
InChIKeyNCMAMLIQDGCWLP-UHFFFAOYSA-N
MW443.75 g/mol
LogP6.99
Rot. Bonds9

About 1-O-heptyl 3-O-(2,4,6-trichlorophenyl) benzene-1,3-dicarboxylate

1-O-heptyl 3-O-(2,4,6-trichlorophenyl) benzene-1,3-dicarboxylate (PubChem CID 91738452) has the molecular formula C21H21Cl3O4 and a molecular weight of 443.75 g/mol. Its IUPAC name is 1-O-heptyl 3-O-(2,4,6-trichlorophenyl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-heptyl 3-O-(2,4,6-trichlorophenyl) benzene-1,3-dicarboxylate
PubChem CID91738452
Molecular FormulaC21H21Cl3O4
Molecular Weight443.75 g/mol
Exact Mass442.05
IUPAC Name1-O-heptyl 3-O-(2,4,6-trichlorophenyl) benzene-1,3-dicarboxylate
SMILESCCCCCCCOC(=O)c1cccc(C(=O)Oc2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C21H21Cl3O4/c1-2-3-4-5-6-10-27-20(25)14-8-7-9-15(11-14)21(26)28-19-17(23)12-16(22)13-18(19)24/h7-9,11-13H,2-6,10H2,1H3
InChIKeyNCMAMLIQDGCWLP-UHFFFAOYSA-N
XLogP6.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.75
LogP ≤ 56.99
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'}

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Related Compounds

3-O-(2,4-dichlorophenyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91739471
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-O-(4-chlorophenyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91740431
octyl 3-chlorobenzoate
CID 527808
1-O-hexyl 3-O-(2,4,5-trichlorophenyl) benzene-1,3-dicarboxylate
CID 91736996
1-O-heptyl 3-O-(2,4,5-trichlorophenyl) benzene-1,3-dicarboxylate
CID 91738463
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate
CID 91737088
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl] benzene-1,3-dicarboxylate
CID 102419915
3-O-(4-methoxyphenyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91740458

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 3-O-(2,4,6-trichlorophenyl) benzene-1,3-dicarboxylate?
The IUPAC name of 1-O-heptyl 3-O-(2,4,6-trichlorophenyl) benzene-1,3-dicarboxylate (CID 91738452) is 1-O-heptyl 3-O-(2,4,6-trichlorophenyl) benzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-heptyl 3-O-(2,4,6-trichlorophenyl) benzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-heptyl 3-O-(2,4,6-trichlorophenyl) benzene-1,3-dicarboxylate is CCCCCCCOC(=O)c1cccc(C(=O)Oc2c(Cl)cc(Cl)cc2Cl)c1.
What is the InChIKey of 1-O-heptyl 3-O-(2,4,6-trichlorophenyl) benzene-1,3-dicarboxylate?
The InChIKey is NCMAMLIQDGCWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl3O4/c1-2-3-4-5-6-10-27-20(25)14-8-7-9-15(11-14)21(26)28-19-17(23)12-16(22)13-18(19)24/h7-9,11-13H,2-6,10H2,1H3.
What are the key properties of 1-O-heptyl 3-O-(2,4,6-trichlorophenyl) benzene-1,3-dicarboxylate?
1-O-heptyl 3-O-(2,4,6-trichlorophenyl) benzene-1,3-dicarboxylate has a molecular weight of 443.75 g/mol, XLogP of 6.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 3-O-(2,4,6-trichlorophenyl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 91738452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).