dodecyl 3-bromo-4-(2-bromoethoxy)-5-(3-chlorophenyl)benzoate

C27H35Br2ClO3 — CID 91000972

IUPACdodecyl 3-bromo-4-(2-bromoethoxy)-5-(3-chlorophenyl)benzoate
SMILESCCCCCCCCCCCCOC(=O)c1cc(Br)c(OCCBr)c(-c2cccc(Cl)c2)c1
InChIInChI=1S/C27H35Br2ClO3/c1-2-3-4-5-6-7-8-9-10-11-16-33-27(31)22-19-24(21-13-12-14-23(30)18-21)26(25(29)20-22)32-17-15-28/h12-14,18-20H,2-11,15-17H2,1H3
InChIKeyZVYPEYFHBNPZSI-UHFFFAOYSA-N
MW602.84 g/mol
LogP9.62
Rot. Bonds16

About dodecyl 3-bromo-4-(2-bromoethoxy)-5-(3-chlorophenyl)benzoate

dodecyl 3-bromo-4-(2-bromoethoxy)-5-(3-chlorophenyl)benzoate (PubChem CID 91000972) has the molecular formula C27H35Br2ClO3 and a molecular weight of 602.84 g/mol. Its IUPAC name is dodecyl 3-bromo-4-(2-bromoethoxy)-5-(3-chlorophenyl)benzoate.

Molecular Properties

Compound Namedodecyl 3-bromo-4-(2-bromoethoxy)-5-(3-chlorophenyl)benzoate
PubChem CID91000972
Molecular FormulaC27H35Br2ClO3
Molecular Weight602.84 g/mol
Exact Mass600.06
IUPAC Namedodecyl 3-bromo-4-(2-bromoethoxy)-5-(3-chlorophenyl)benzoate
SMILESCCCCCCCCCCCCOC(=O)c1cc(Br)c(OCCBr)c(-c2cccc(Cl)c2)c1
InChIInChI=1S/C27H35Br2ClO3/c1-2-3-4-5-6-7-8-9-10-11-16-33-27(31)22-19-24(21-13-12-14-23(30)18-21)26(25(29)20-22)32-17-15-28/h12-14,18-20H,2-11,15-17H2,1H3
InChIKeyZVYPEYFHBNPZSI-UHFFFAOYSA-N
XLogP9.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.84
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(2-bromoethoxy)-N-dodecyl-5-[3-(trifluoromethyl)phenyl]benzamide
CID 22237584
2-[2-bromo-6-(3-chlorophenyl)-4-(dodecylcarbamoyl)phenoxy]acetic acid
CID 22237462
octyl 3-chlorobenzoate
CID 527808
4-bromobutyl 3-chlorobenzoate
CID 12029497
ethyl 3-bromo-5-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethoxy)benzoate
CID 54126006
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
4-O-[(3-chlorophenyl)methyl] 1-O-pentyl benzene-1,4-dicarboxylate
CID 91735460
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
2-bromoethyl 3-chlorobenzoate
CID 21411127
hexyl 2-amino-5-chlorobenzoate
CID 63447328
hexadecyl 2,5-dichlorobenzoate
CID 100931505

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-bromo-4-(2-bromoethoxy)-5-(3-chlorophenyl)benzoate?
The IUPAC name of dodecyl 3-bromo-4-(2-bromoethoxy)-5-(3-chlorophenyl)benzoate (CID 91000972) is dodecyl 3-bromo-4-(2-bromoethoxy)-5-(3-chlorophenyl)benzoate.
What is the SMILES notation for dodecyl 3-bromo-4-(2-bromoethoxy)-5-(3-chlorophenyl)benzoate?
The canonical SMILES for dodecyl 3-bromo-4-(2-bromoethoxy)-5-(3-chlorophenyl)benzoate is CCCCCCCCCCCCOC(=O)c1cc(Br)c(OCCBr)c(-c2cccc(Cl)c2)c1.
What is the InChIKey of dodecyl 3-bromo-4-(2-bromoethoxy)-5-(3-chlorophenyl)benzoate?
The InChIKey is ZVYPEYFHBNPZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35Br2ClO3/c1-2-3-4-5-6-7-8-9-10-11-16-33-27(31)22-19-24(21-13-12-14-23(30)18-21)26(25(29)20-22)32-17-15-28/h12-14,18-20H,2-11,15-17H2,1H3.
What are the key properties of dodecyl 3-bromo-4-(2-bromoethoxy)-5-(3-chlorophenyl)benzoate?
dodecyl 3-bromo-4-(2-bromoethoxy)-5-(3-chlorophenyl)benzoate has a molecular weight of 602.84 g/mol, XLogP of 9.62, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-bromo-4-(2-bromoethoxy)-5-(3-chlorophenyl)benzoate is sourced from PubChem (CID 91000972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).