tetradecyl 4-chloro-3-formamidobenzoate

C22H34ClNO3 — CID 19734149

IUPACtetradecyl 4-chloro-3-formamidobenzoate
SMILESCCCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC=O)c1
InChIInChI=1S/C22H34ClNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-27-22(26)19-14-15-20(23)21(17-19)24-18-25/h14-15,17-18H,2-13,16H2,1H3,(H,24,25)
InChIKeyVDEYHKIQCCQYBY-UHFFFAOYSA-N
MW395.97 g/mol
LogP6.77
Rot. Bonds16

About tetradecyl 4-chloro-3-formamidobenzoate

tetradecyl 4-chloro-3-formamidobenzoate (PubChem CID 19734149) has the molecular formula C22H34ClNO3 and a molecular weight of 395.97 g/mol. Its IUPAC name is tetradecyl 4-chloro-3-formamidobenzoate.

Molecular Properties

Compound Nametetradecyl 4-chloro-3-formamidobenzoate
PubChem CID19734149
Molecular FormulaC22H34ClNO3
Molecular Weight395.97 g/mol
Exact Mass395.22
IUPAC Nametetradecyl 4-chloro-3-formamidobenzoate
SMILESCCCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC=O)c1
InChIInChI=1S/C22H34ClNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-27-22(26)19-14-15-20(23)21(17-19)24-18-25/h14-15,17-18H,2-13,16H2,1H3,(H,24,25)
InChIKeyVDEYHKIQCCQYBY-UHFFFAOYSA-N
XLogP6.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.97
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptyl 3,4-dichlorobenzoate
CID 122397829
N,N-dimethylmethanamine;hexadecyl 3,4-dichlorobenzoate
CID 70451741
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
(3-dodecoxy-3-oxopropyl) 3-amino-4-chlorobenzoate
CID 22908181
hexyl 3-[(2-chlorophenyl)carbamoyl]benzoate
CID 91737156
hexadecyl 3-[2-(3-amino-2,2-dimethylpropanoyl)hexanoylamino]-4-chlorobenzoate
CID 56978621
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
octyl 3-chlorobenzoate
CID 527808
butyl 4-chloro-3-fluorobenzoate
CID 107989502
nonyl 4-amino-3-methylbenzoate
CID 63450150
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124

Frequently Asked Questions

What is the IUPAC name of tetradecyl 4-chloro-3-formamidobenzoate?
The IUPAC name of tetradecyl 4-chloro-3-formamidobenzoate (CID 19734149) is tetradecyl 4-chloro-3-formamidobenzoate.
What is the SMILES notation for tetradecyl 4-chloro-3-formamidobenzoate?
The canonical SMILES for tetradecyl 4-chloro-3-formamidobenzoate is CCCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC=O)c1.
What is the InChIKey of tetradecyl 4-chloro-3-formamidobenzoate?
The InChIKey is VDEYHKIQCCQYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-27-22(26)19-14-15-20(23)21(17-19)24-18-25/h14-15,17-18H,2-13,16H2,1H3,(H,24,25).
What are the key properties of tetradecyl 4-chloro-3-formamidobenzoate?
tetradecyl 4-chloro-3-formamidobenzoate has a molecular weight of 395.97 g/mol, XLogP of 6.77, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 4-chloro-3-formamidobenzoate is sourced from PubChem (CID 19734149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).