dodecyl 3-(chloroamino)benzoate

C19H30ClNO2 — CID 88633538

IUPACdodecyl 3-(chloroamino)benzoate
SMILESCCCCCCCCCCCCOC(=O)c1cccc(NCl)c1
InChIInChI=1S/C19H30ClNO2/c1-2-3-4-5-6-7-8-9-10-11-15-23-19(22)17-13-12-14-18(16-17)21-20/h12-14,16,21H,2-11,15H2,1H3
InChIKeyIAWPSJRTQPEZRR-UHFFFAOYSA-N
MW339.91 g/mol
LogP6.33
Rot. Bonds13

About dodecyl 3-(chloroamino)benzoate

dodecyl 3-(chloroamino)benzoate (PubChem CID 88633538) has the molecular formula C19H30ClNO2 and a molecular weight of 339.91 g/mol. Its IUPAC name is dodecyl 3-(chloroamino)benzoate.

Molecular Properties

Compound Namedodecyl 3-(chloroamino)benzoate
PubChem CID88633538
Molecular FormulaC19H30ClNO2
Molecular Weight339.91 g/mol
Exact Mass339.20
IUPAC Namedodecyl 3-(chloroamino)benzoate
SMILESCCCCCCCCCCCCOC(=O)c1cccc(NCl)c1
InChIInChI=1S/C19H30ClNO2/c1-2-3-4-5-6-7-8-9-10-11-15-23-19(22)17-13-12-14-18(16-17)21-20/h12-14,16,21H,2-11,15H2,1H3
InChIKeyIAWPSJRTQPEZRR-UHFFFAOYSA-N
XLogP6.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.91
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
octyl 3-chlorobenzoate
CID 527808
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577
tetradecyl 3-aminobenzoate
CID 139931873
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
heptadecyl 3-methylbenzoate
CID 530478
octadecyl 3-[(2,2-dichloro-3-oxo-3-phenylpropanoyl)amino]benzoate
CID 19845593
dioctyl benzene-1,3-dicarboxylate;phthalic acid
CID 161370491
heptadecyl 3-fluorobenzoate
CID 588123
3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91693964

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-(chloroamino)benzoate?
The IUPAC name of dodecyl 3-(chloroamino)benzoate (CID 88633538) is dodecyl 3-(chloroamino)benzoate.
What is the SMILES notation for dodecyl 3-(chloroamino)benzoate?
The canonical SMILES for dodecyl 3-(chloroamino)benzoate is CCCCCCCCCCCCOC(=O)c1cccc(NCl)c1.
What is the InChIKey of dodecyl 3-(chloroamino)benzoate?
The InChIKey is IAWPSJRTQPEZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClNO2/c1-2-3-4-5-6-7-8-9-10-11-15-23-19(22)17-13-12-14-18(16-17)21-20/h12-14,16,21H,2-11,15H2,1H3.
What are the key properties of dodecyl 3-(chloroamino)benzoate?
dodecyl 3-(chloroamino)benzoate has a molecular weight of 339.91 g/mol, XLogP of 6.33, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-(chloroamino)benzoate is sourced from PubChem (CID 88633538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).