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

C18H21F5O4 — CID 91740717

IUPAC1-O-heptyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate
SMILESCCCCCCCOC(=O)c1ccc(C(=O)OCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C18H21F5O4/c1-2-3-4-5-6-11-26-15(24)13-7-9-14(10-8-13)16(25)27-12-17(19,20)18(21,22)23/h7-10H,2-6,11-12H2,1H3
InChIKeySHHLMRNRBRZARP-UHFFFAOYSA-N
MW396.35 g/mol
LogP5.17
Rot. Bonds10

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

1-O-heptyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate (PubChem CID 91740717) has the molecular formula C18H21F5O4 and a molecular weight of 396.35 g/mol. Its IUPAC name is 1-O-heptyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-heptyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate
PubChem CID91740717
Molecular FormulaC18H21F5O4
Molecular Weight396.35 g/mol
Exact Mass396.14
IUPAC Name1-O-heptyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate
SMILESCCCCCCCOC(=O)c1ccc(C(=O)OCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C18H21F5O4/c1-2-3-4-5-6-11-26-15(24)13-7-9-14(10-8-13)16(25)27-12-17(19,20)18(21,22)23/h7-10H,2-6,11-12H2,1H3
InChIKeySHHLMRNRBRZARP-UHFFFAOYSA-N
XLogP5.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.35
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-heptyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-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

1-O-octadecyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate
CID 91741597
4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91743507
1-O-nonyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91736767
1-O-tridecyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91738574
1-O-hexyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91736771
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
2,2,3,3,3-pentafluoropropyl 4-decanoyloxybenzoate
CID 139777167
1-O-heptyl 4-O-(2,2,3,4,4,4-hexafluorobutyl) benzene-1,4-dicarboxylate
CID 91742160
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-(4-octoxyphenyl)benzoate
CID 88619842
tridecyl 4-tert-butylbenzoate
CID 91724016

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-heptyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate (CID 91740717) is 1-O-heptyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-heptyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-heptyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate is CCCCCCCOC(=O)c1ccc(C(=O)OCC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 1-O-heptyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate?
The InChIKey is SHHLMRNRBRZARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F5O4/c1-2-3-4-5-6-11-26-15(24)13-7-9-14(10-8-13)16(25)27-12-17(19,20)18(21,22)23/h7-10H,2-6,11-12H2,1H3.
What are the key properties of 1-O-heptyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate?
1-O-heptyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate has a molecular weight of 396.35 g/mol, XLogP of 5.17, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 91740717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).