hexadecyl 2,5-dichlorobenzoate

C23H36Cl2O2 — CID 100931505

IUPAChexadecyl 2,5-dichlorobenzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C23H36Cl2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-23(26)21-19-20(24)16-17-22(21)25/h16-17,19H,2-15,18H2,1H3
InChIKeyNAQZVVLTHMLIBH-UHFFFAOYSA-N
MW415.45 g/mol
LogP8.63
Rot. Bonds16

About hexadecyl 2,5-dichlorobenzoate

hexadecyl 2,5-dichlorobenzoate (PubChem CID 100931505) has the molecular formula C23H36Cl2O2 and a molecular weight of 415.45 g/mol. Its IUPAC name is hexadecyl 2,5-dichlorobenzoate.

Molecular Properties

Compound Namehexadecyl 2,5-dichlorobenzoate
PubChem CID100931505
Molecular FormulaC23H36Cl2O2
Molecular Weight415.45 g/mol
Exact Mass414.21
IUPAC Namehexadecyl 2,5-dichlorobenzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C23H36Cl2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-23(26)21-19-20(24)16-17-22(21)25/h16-17,19H,2-15,18H2,1H3
InChIKeyNAQZVVLTHMLIBH-UHFFFAOYSA-N
XLogP8.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.45
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

heptyl 5-chloro-2-fluorobenzoate
CID 63840188
hexyl 2-amino-5-chlorobenzoate
CID 63447328
propyl 2,5-dichlorobenzoate
CID 43389536
pentyl 2-chloro-5-sulfanylbenzoate
CID 107018636
2-O-(2,5-dichlorophenyl) 1-O-heptyl benzene-1,2-dicarboxylate
CID 91719711
hexyl 5-chloro-2-nitrobenzoate
CID 55258684
3-(diethylamino)propyl 2,5-dichlorobenzoate
CID 3027468
2-O-[(2,4-dichlorophenyl)methyl] 1-O-nonyl benzene-1,2-dicarboxylate
CID 91720374
1-(2,5-dichlorophenyl)-2-heptoxyethanone
CID 43800122
heptyl 3,4-dichlorobenzoate
CID 122397829
heptyl 2,5-dichloropyridine-4-carboxylate
CID 114929183
octyl 3-chlorobenzoate
CID 527808

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2,5-dichlorobenzoate?
The IUPAC name of hexadecyl 2,5-dichlorobenzoate (CID 100931505) is hexadecyl 2,5-dichlorobenzoate.
What is the SMILES notation for hexadecyl 2,5-dichlorobenzoate?
The canonical SMILES for hexadecyl 2,5-dichlorobenzoate is CCCCCCCCCCCCCCCCOC(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of hexadecyl 2,5-dichlorobenzoate?
The InChIKey is NAQZVVLTHMLIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36Cl2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-23(26)21-19-20(24)16-17-22(21)25/h16-17,19H,2-15,18H2,1H3.
What are the key properties of hexadecyl 2,5-dichlorobenzoate?
hexadecyl 2,5-dichlorobenzoate has a molecular weight of 415.45 g/mol, XLogP of 8.63, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2,5-dichlorobenzoate is sourced from PubChem (CID 100931505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).