(3-dodecoxy-3-oxopropyl) 3-amino-4-chlorobenzoate

C22H34ClNO4 — CID 22908181

IUPAC(3-dodecoxy-3-oxopropyl) 3-amino-4-chlorobenzoate
SMILESCCCCCCCCCCCCOC(=O)CCOC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C22H34ClNO4/c1-2-3-4-5-6-7-8-9-10-11-15-27-21(25)14-16-28-22(26)18-12-13-19(23)20(24)17-18/h12-13,17H,2-11,14-16,24H2,1H3
InChIKeyBUAGLOJESFWPLH-UHFFFAOYSA-N
MW411.97 g/mol
LogP5.93
Rot. Bonds15

About (3-dodecoxy-3-oxopropyl) 3-amino-4-chlorobenzoate

(3-dodecoxy-3-oxopropyl) 3-amino-4-chlorobenzoate (PubChem CID 22908181) has the molecular formula C22H34ClNO4 and a molecular weight of 411.97 g/mol. Its IUPAC name is (3-dodecoxy-3-oxopropyl) 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name(3-dodecoxy-3-oxopropyl) 3-amino-4-chlorobenzoate
PubChem CID22908181
Molecular FormulaC22H34ClNO4
Molecular Weight411.97 g/mol
Exact Mass411.22
IUPAC Name(3-dodecoxy-3-oxopropyl) 3-amino-4-chlorobenzoate
SMILESCCCCCCCCCCCCOC(=O)CCOC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C22H34ClNO4/c1-2-3-4-5-6-7-8-9-10-11-15-27-21(25)14-16-28-22(26)18-12-13-19(23)20(24)17-18/h12-13,17H,2-11,14-16,24H2,1H3
InChIKeyBUAGLOJESFWPLH-UHFFFAOYSA-N
XLogP5.93
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.97
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

heptyl 3,4-dichlorobenzoate
CID 122397829
5-hydroxypentyl 3-amino-4-chlorobenzoate
CID 55053199
N,N-dimethylmethanamine;hexadecyl 3,4-dichlorobenzoate
CID 70451741
octyl 3-amino-4,5-dichlorobenzoate
CID 63446891
(6-ethoxy-6-oxohexyl) 4-amino-3-chlorobenzoate
CID 78996981
hexyl 3-amino-4-methoxybenzoate
CID 61310261
nonyl 4-amino-3-methylbenzoate
CID 63450150
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
tetradecyl 4-chloro-3-formamidobenzoate
CID 19734149
hexadecyl 4-amino-3-methoxybenzoate
CID 154161759
tetradecyl 4-aminobenzoate
CID 66970570

Frequently Asked Questions

What is the IUPAC name of (3-dodecoxy-3-oxopropyl) 3-amino-4-chlorobenzoate?
The IUPAC name of (3-dodecoxy-3-oxopropyl) 3-amino-4-chlorobenzoate (CID 22908181) is (3-dodecoxy-3-oxopropyl) 3-amino-4-chlorobenzoate.
What is the SMILES notation for (3-dodecoxy-3-oxopropyl) 3-amino-4-chlorobenzoate?
The canonical SMILES for (3-dodecoxy-3-oxopropyl) 3-amino-4-chlorobenzoate is CCCCCCCCCCCCOC(=O)CCOC(=O)c1ccc(Cl)c(N)c1.
What is the InChIKey of (3-dodecoxy-3-oxopropyl) 3-amino-4-chlorobenzoate?
The InChIKey is BUAGLOJESFWPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClNO4/c1-2-3-4-5-6-7-8-9-10-11-15-27-21(25)14-16-28-22(26)18-12-13-19(23)20(24)17-18/h12-13,17H,2-11,14-16,24H2,1H3.
What are the key properties of (3-dodecoxy-3-oxopropyl) 3-amino-4-chlorobenzoate?
(3-dodecoxy-3-oxopropyl) 3-amino-4-chlorobenzoate has a molecular weight of 411.97 g/mol, XLogP of 5.93, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-dodecoxy-3-oxopropyl) 3-amino-4-chlorobenzoate is sourced from PubChem (CID 22908181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).